N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

C31H33N3O2 — CID 19055100

IUPACN-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C31H33N3O2/c1-21-13-15-23(16-14-21)30-29-25(17-31(2,3)18-27(29)35)33-24-11-7-8-12-26(24)34(30)20-28(36)32-19-22-9-5-4-6-10-22/h4-16,30,33H,17-20H2,1-3H3,(H,32,36)
InChIKeyDYQXVLFHJNHWGQ-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.93
Rot. Bonds5

About N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 19055100) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
PubChem CID19055100
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC NameN-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C31H33N3O2/c1-21-13-15-23(16-14-21)30-29-25(17-31(2,3)18-27(29)35)33-24-11-7-8-12-26(24)34(30)20-28(36)32-19-22-9-5-4-6-10-22/h4-16,30,33H,17-20H2,1-3H3,(H,32,36)
InChIKeyDYQXVLFHJNHWGQ-UHFFFAOYSA-N
XLogP5.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 26182001
2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090295
2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
CID 19055118
N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 19056595
2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 19056936
N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19056934
2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 41090232
2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 19056186
2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 19055061
N-[2-(4-chlorophenyl)ethyl]-2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 19055050
2-[(6S)-6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090265
2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 19056130

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The IUPAC name of N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 19055100) is N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The canonical SMILES for N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The InChIKey is DYQXVLFHJNHWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-21-13-15-23(16-14-21)30-29-25(17-31(2,3)18-27(29)35)33-24-11-7-8-12-26(24)34(30)20-28(36)32-19-22-9-5-4-6-10-22/h4-16,30,33H,17-20H2,1-3H3,(H,32,36).
What are the key properties of N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 479.62 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 19055100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).