(6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

C32H29N3O5 — CID 98062860

IUPAC(6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccccc2OC)cc1
InChIInChI=1S/C32H29N3O5/c1-38-22-15-13-21(14-16-22)33-32(37)35-26-10-5-4-9-24(26)34-25-18-20(28-12-7-17-40-28)19-27(36)30(25)31(35)23-8-3-6-11-29(23)39-2/h3-17,20,31,34H,18-19H2,1-2H3,(H,33,37)/t20-,31+/m0/s1
InChIKeyTZQBKHSQDKKAEH-PKHCJMHPSA-N
MW535.60 g/mol
LogP6.90
Rot. Bonds5

About (6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

(6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 98062860) has the molecular formula C32H29N3O5 and a molecular weight of 535.60 g/mol. Its IUPAC name is (6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID98062860
Molecular FormulaC32H29N3O5
Molecular Weight535.60 g/mol
Exact Mass535.21
IUPAC Name(6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccccc2OC)cc1
InChIInChI=1S/C32H29N3O5/c1-38-22-15-13-21(14-16-22)33-32(37)35-26-10-5-4-9-24(26)34-25-18-20(28-12-7-17-40-28)19-27(36)30(25)31(35)23-8-3-6-11-29(23)39-2/h3-17,20,31,34H,18-19H2,1-2H3,(H,33,37)/t20-,31+/m0/s1
InChIKeyTZQBKHSQDKKAEH-PKHCJMHPSA-N
XLogP6.90
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide with MolForge

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Related Compounds

(6R,9R)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 98062856
(6R,9R)-6,9-bis(furan-2-yl)-N-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990605
(6R,9S)-6,9-bis(furan-2-yl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990597
(6R,9S)-9-(furan-2-yl)-7-oxo-N,6-diphenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990512
(6S,9R)-5-acetyl-9-(furan-2-yl)-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128128
(6R,9R)-5-benzoyl-9-(furan-2-yl)-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011770
4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 92733058
(6R,9S)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-6-(2-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990550
6,9-bis(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 16645977
(6S,9S)-6-(furan-2-yl)-9-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1223018
(6R,9S)-6-(furan-2-yl)-9-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1223019
(6S,9R)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427615

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (CID 98062860) is (6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccccc2OC)cc1.
What is the InChIKey of (6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is TZQBKHSQDKKAEH-PKHCJMHPSA-N. The full InChI is InChI=1S/C32H29N3O5/c1-38-22-15-13-21(14-16-22)33-32(37)35-26-10-5-4-9-24(26)34-25-18-20(28-12-7-17-40-28)19-27(36)30(25)31(35)23-8-3-6-11-29(23)39-2/h3-17,20,31,34H,18-19H2,1-2H3,(H,33,37)/t20-,31+/m0/s1.
What are the key properties of (6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
(6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 98062860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).