(6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C28H26N2O3 — CID 1213248

IUPAC(6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2ccco2)cc1
InChIInChI=1S/C28H26N2O3/c1-17-8-10-18(11-9-17)20-15-22-26(24(31)16-20)27(25-7-4-14-33-25)30(28(32)19-12-13-19)23-6-3-2-5-21(23)29-22/h2-11,14,19-20,27,29H,12-13,15-16H2,1H3/t20-,27-/m0/s1
InChIKeyBFVILGZACDUFHH-DCFHFQCYSA-N
MW438.53 g/mol
LogP5.90
Rot. Bonds3

About (6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1213248) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is (6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1213248
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name(6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2ccco2)cc1
InChIInChI=1S/C28H26N2O3/c1-17-8-10-18(11-9-17)20-15-22-26(24(31)16-20)27(25-7-4-14-33-25)30(28(32)19-12-13-19)23-6-3-2-5-21(23)29-22/h2-11,14,19-20,27,29H,12-13,15-16H2,1H3/t20-,27-/m0/s1
InChIKeyBFVILGZACDUFHH-DCFHFQCYSA-N
XLogP5.90
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(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
methyl 4-[5-(cyclopropanecarbonyl)-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 2927016
(6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1319789
(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
(6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1071022
(6R,9R)-5-benzoyl-6-(furan-2-yl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011741
(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
(6R,9R)-9-(4-tert-butylphenyl)-6-(furan-2-yl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40842228
6,9-bis(furan-2-yl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882108
(6R,9R)-5-benzoyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1018944
(6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41284995

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1213248) is (6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2ccco2)cc1.
What is the InChIKey of (6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BFVILGZACDUFHH-DCFHFQCYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-17-8-10-18(11-9-17)20-15-22-26(24(31)16-20)27(25-7-4-14-33-25)30(28(32)19-12-13-19)23-6-3-2-5-21(23)29-22/h2-11,14,19-20,27,29H,12-13,15-16H2,1H3/t20-,27-/m0/s1.
What are the key properties of (6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 438.53 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1213248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).