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Summary Geometry Related PDB entries

M9M

Summary

Name:	4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one
Formula:	C23 H31 N3 O3
Formal charge:	0
Formula weight:	397.511 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits	1.7.6	4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(c2ccc(cc2OC1)CCCCC3CCN(C)CC3)Cc4noc(c4)C
InChI	InChI	1.03	InChI=1S/C23H31N3O3/c1-17-13-20(24-29-17)15-26-21-8-7-19(14-22(21)28-16-23(26)27)6-4-3-5-18-9-11-25(2)12-10-18/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3
InChIKey	InChI	1.03	GCGQNNSUCNJBSC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1
SMILES	CACTVS	3.385	CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCCCC4CCN(CC4)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCCCC4CCN(CC4)C

248636

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