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

C24H19ClN2O3 — CID 40990432

IUPAC(6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@@H](c1ccco1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2
InChIInChI=1S/C24H19ClN2O3/c25-16-12-10-15(11-13-16)24(29)27-19-7-2-1-5-17(19)26-18-6-3-8-20(28)22(18)23(27)21-9-4-14-30-21/h1-2,4-5,7,9-14,23,26H,3,6,8H2/t23-/m1/s1
InChIKeyMEKSSJHXALAWPN-HSZRJFAPSA-N
MW418.88 g/mol
LogP5.75
Rot. Bonds2

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

(6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40990432) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is (6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID40990432
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name(6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@@H](c1ccco1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2
InChIInChI=1S/C24H19ClN2O3/c25-16-12-10-15(11-13-16)24(29)27-19-7-2-1-5-17(19)26-18-6-3-8-20(28)22(18)23(27)21-9-4-14-30-21/h1-2,4-5,7,9-14,23,26H,3,6,8H2/t23-/m1/s1
InChIKeyMEKSSJHXALAWPN-HSZRJFAPSA-N
XLogP5.75
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(furan-2-yl)-5-(4-methylbenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 16645946
(6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 25419967
6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 16645931
(6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27184349
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,9S)-5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011624
5-benzoyl-6,9-bis(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4181022
(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
(6R)-5-ethyl-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92733030
(6S)-N-(3-bromophenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733214
N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366906
(6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732942

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40990432) is (6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1[C@@H](c1ccco1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1N2.
What is the InChIKey of (6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is MEKSSJHXALAWPN-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c25-16-12-10-15(11-13-16)24(29)27-19-7-2-1-5-17(19)26-18-6-3-8-20(28)22(18)23(27)21-9-4-14-30-21/h1-2,4-5,7,9-14,23,26H,3,6,8H2/t23-/m1/s1.
What are the key properties of (6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 418.88 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(4-chlorobenzoyl)-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40990432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).