(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

C30H24Cl2N2O2 — CID 40990464

IUPAC(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
SMILESO=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)c1ccccc1N2
InChIInChI=1S/C30H24Cl2N2O2/c31-22-11-7-19(8-12-22)18-34-26-5-2-1-4-24(26)33-25-16-21(28-6-3-15-36-28)17-27(35)29(25)30(34)20-9-13-23(32)14-10-20/h1-15,21,30,33H,16-18H2/t21-,30+/m1/s1
InChIKeyBWNCZNJVTNJNID-DFXYEROKSA-N
MW515.44 g/mol
LogP8.16
Rot. Bonds4

About (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

(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 (PubChem CID 40990464) has the molecular formula C30H24Cl2N2O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40990464
Molecular FormulaC30H24Cl2N2O2
Molecular Weight515.44 g/mol
Exact Mass514.12
IUPAC Name(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
SMILESO=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)c1ccccc1N2
InChIInChI=1S/C30H24Cl2N2O2/c31-22-11-7-19(8-12-22)18-34-26-5-2-1-4-24(26)33-25-16-21(28-6-3-15-36-28)17-27(35)29(25)30(34)20-9-13-23(32)14-10-20/h1-15,21,30,33H,16-18H2/t21-,30+/m1/s1
InChIKeyBWNCZNJVTNJNID-DFXYEROKSA-N
XLogP8.16
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

9-(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 16645965
(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
(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)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27184349
(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
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
(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
(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
(11R,15R)-11-(furan-2-yl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione
CID 6549486
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)c1ccccc1N2.
What is the InChIKey of (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?
The InChIKey is BWNCZNJVTNJNID-DFXYEROKSA-N. The full InChI is InChI=1S/C30H24Cl2N2O2/c31-22-11-7-19(8-12-22)18-34-26-5-2-1-4-24(26)33-25-16-21(28-6-3-15-36-28)17-27(35)29(25)30(34)20-9-13-23(32)14-10-20/h1-15,21,30,33H,16-18H2/t21-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.44 g/mol, XLogP of 8.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40990464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).