7H3
Summary
Name: | N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide |
Formula: | C18 H16 Br F N4 O2 S |
Formal charge: | 0 |
Formula weight: | 451.313 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide |
OpenEye OEToolkits | 2.0.6 | ~{N}-[3-[(4~{a}~{R},7~{a}~{R})-2-azanyl-4,4~{a},5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7~{a}-yl]-4-fluoranyl-phenyl]-5-bromanyl-pyridine-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c4(Br)ccc(C(Nc3ccc(c(C12C(CSC(N)=N1)CCO2)c3)F)=O)nc4 |
InChI | InChI | 1.03 | InChI=1S/C18H16BrFN4O2S/c19-11-1-4-15(22-8-11)16(25)23-12-2-3-14(20)13(7-12)18-10(5-6-26-18)9-27-17(21)24-18/h1-4,7-8,10H,5-6,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1 |
InChIKey | InChI | 1.03 | DACRJCISVSMZQT-XTZNXHDOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@]2(OCC[C@H]2CS1)c3cc(NC(=O)c4ccc(Br)cn4)ccc3F |
SMILES | CACTVS | 3.385 | NC1=N[C]2(OCC[CH]2CS1)c3cc(NC(=O)c4ccc(Br)cn4)ccc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1NC(=O)c2ccc(cn2)Br)[C@@]34[C@@H](CCO3)CSC(=N4)N)F |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1NC(=O)c2ccc(cn2)Br)C34C(CCO3)CSC(=N4)N)F |