4QI
Summary
| Name: | (4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one |
| Formula: | C18 H15 Cl N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 382.804 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloranyl-1~{H}-pyrazol-5-yl)-4,6,7,8-tetrahydro-1~{H}-quinazolin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cn[NH]c1C1N=C(NC=2CCCC(=O)C1=2)Nc1nc2ccccc2o1 |
| InChI | InChI | 1.03 | InChI=1S/C18H15ClN6O2/c19-9-8-20-25-15(9)16-14-11(5-3-6-12(14)26)21-17(23-16)24-18-22-10-4-1-2-7-13(10)27-18/h1-2,4,7-8,16H,3,5-6H2,(H,20,25)(H2,21,22,23,24)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | ORBGGGFENULXFO-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cn[nH]c1[C@@H]2N=C(NC3=C2C(=O)CCC3)Nc4oc5ccccc5n4 |
| SMILES | CACTVS | 3.385 | Clc1cn[nH]c1[CH]2N=C(NC3=C2C(=O)CCC3)Nc4oc5ccccc5n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(o2)NC3=N[C@H](C4=C(N3)CCCC4=O)c5c(cn[nH]5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(o2)NC3=NC(C4=C(N3)CCCC4=O)c5c(cn[nH]5)Cl |
