(6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

C26H31N3O3 — CID 92719644

IUPAC(6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C26H31N3O3/c1-17-9-11-18(12-10-17)24-23-20(15-26(2,3)16-22(23)30)28-19-7-5-6-8-21(19)29(24)25(31)27-13-14-32-4/h5-12,24,28H,13-16H2,1-4H3,(H,27,31)/t24-/m1/s1
InChIKeyXJIQGGGIXZQTBV-XMMPIXPASA-N
MW433.55 g/mol
LogP4.97
Rot. Bonds4

About (6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

(6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 92719644) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID92719644
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C26H31N3O3/c1-17-9-11-18(12-10-17)24-23-20(15-26(2,3)16-22(23)30)28-19-7-5-6-8-21(19)29(24)25(31)27-13-14-32-4/h5-12,24,28H,13-16H2,1-4H3,(H,27,31)/t24-/m1/s1
InChIKeyXJIQGGGIXZQTBV-XMMPIXPASA-N
XLogP4.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
(6R)-9,9-dimethyl-7-oxo-6-phenyl-N-propyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733196
(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-N-propyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733202
6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
CID 5036975
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
(6R)-N-(3-ethoxypropyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733194
(6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733204
methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1415940
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
(6S)-6-(4-fluorophenyl)-N,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732890
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
(6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732850

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (CID 92719644) is (6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1.
What is the InChIKey of (6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is XJIQGGGIXZQTBV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17-9-11-18(12-10-17)24-23-20(15-26(2,3)16-22(23)30)28-19-7-5-6-8-21(19)29(24)25(31)27-13-14-32-4/h5-12,24,28H,13-16H2,1-4H3,(H,27,31)/t24-/m1/s1.
What are the key properties of (6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
(6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92719644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).