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

C27H26ClN3O3 — CID 25420118

IUPAC(6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClN3O3/c1-2-13-29-27(33)31-22-7-4-3-6-20(22)30-21-15-18(24-8-5-14-34-24)16-23(32)25(21)26(31)17-9-11-19(28)12-10-17/h3-12,14,18,26,30H,2,13,15-16H2,1H3,(H,29,33)/t18-,26+/m0/s1
InChIKeyNMCGRKVSDVXERR-HFJWLAOPSA-N
MW475.98 g/mol
LogP6.43
Rot. Bonds4

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

(6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 25420118) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is (6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID25420118
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name(6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClN3O3/c1-2-13-29-27(33)31-22-7-4-3-6-20(22)30-21-15-18(24-8-5-14-34-24)16-23(32)25(21)26(31)17-9-11-19(28)12-10-17/h3-12,14,18,26,30H,2,13,15-16H2,1H3,(H,29,33)/t18-,26+/m0/s1
InChIKeyNMCGRKVSDVXERR-HFJWLAOPSA-N
XLogP6.43
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,9R)-5-acetyl-6-(4-chlorophenyl)-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080921
(6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990466
5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 17221006
(6R,9R)-6,9-bis(furan-2-yl)-N-(furan-2-ylmethyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990614
(6S,9R)-6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990464
(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
6,9-bis(furan-2-yl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882108
(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
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1043865
(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
4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxycarbonylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1427416
6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3134417

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (CID 25420118) is (6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is CCCNC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is NMCGRKVSDVXERR-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-2-13-29-27(33)31-22-7-4-3-6-20(22)30-21-15-18(24-8-5-14-34-24)16-23(32)25(21)26(31)17-9-11-19(28)12-10-17/h3-12,14,18,26,30H,2,13,15-16H2,1H3,(H,29,33)/t18-,26+/m0/s1.
What are the key properties of (6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
(6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-7-oxo-N-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 25420118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).