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

C23H22Cl2N2O2 — CID 41172473

IUPAC(6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C23H22Cl2N2O2/c1-2-7-20(29)27-18-12-4-3-10-16(18)26-17-11-6-13-19(28)22(17)23(27)21-14(24)8-5-9-15(21)25/h3-5,8-10,12,23,26H,2,6-7,11,13H2,1H3/t23-/m1/s1
InChIKeyNAUAFWKKQMTFAE-HSZRJFAPSA-N
MW429.35 g/mol
LogP6.30
Rot. Bonds3

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

(6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 41172473) has the molecular formula C23H22Cl2N2O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is (6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID41172473
Molecular FormulaC23H22Cl2N2O2
Molecular Weight429.35 g/mol
Exact Mass428.11
IUPAC Name(6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C23H22Cl2N2O2/c1-2-7-20(29)27-18-12-4-3-10-16(18)26-17-11-6-13-19(28)22(17)23(27)21-14(24)8-5-9-15(21)25/h3-5,8-10,12,23,26H,2,6-7,11,13H2,1H3/t23-/m1/s1
InChIKeyNAUAFWKKQMTFAE-HSZRJFAPSA-N
XLogP6.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40897471
(6R)-5-butanoyl-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41173015
(6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27871505
5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 15991919
(6R)-6-(3,4-dichlorophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7500715
(6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7278745
6-(2,6-dichlorophenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4549185
(6S)-6-(4-fluorophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7066404
(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 713119
5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 22330329
6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3522063
(6R)-5-(cyclohexanecarbonyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990391

Frequently Asked Questions

What is the IUPAC name of (6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 41172473) is (6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of (6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NAUAFWKKQMTFAE-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2/c1-2-7-20(29)27-18-12-4-3-10-16(18)26-17-11-6-13-19(28)22(17)23(27)21-14(24)8-5-9-15(21)25/h3-5,8-10,12,23,26H,2,6-7,11,13H2,1H3/t23-/m1/s1.
What are the key properties of (6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 429.35 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41172473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).