(6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C27H30Cl2N2O2 — CID 27871505

IUPAC(6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C27H30Cl2N2O2/c1-4-5-6-14-23(33)31-21-13-8-7-12-19(21)30-20-15-27(2,3)16-22(32)25(20)26(31)24-17(28)10-9-11-18(24)29/h7-13,26,30H,4-6,14-16H2,1-3H3/t26-/m1/s1
InChIKeyRDAXZEWKIYFVCK-AREMUKBSSA-N
MW485.46 g/mol
LogP7.72
Rot. Bonds5

About (6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 27871505) has the molecular formula C27H30Cl2N2O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is (6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID27871505
Molecular FormulaC27H30Cl2N2O2
Molecular Weight485.46 g/mol
Exact Mass484.17
IUPAC Name(6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C27H30Cl2N2O2/c1-4-5-6-14-23(33)31-21-13-8-7-12-19(21)30-20-15-27(2,3)16-22(32)25(20)26(31)24-17(28)10-9-11-18(24)29/h7-13,26,30H,4-6,14-16H2,1-3H3/t26-/m1/s1
InChIKeyRDAXZEWKIYFVCK-AREMUKBSSA-N
XLogP7.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40897471
6-(2,6-dichlorophenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4549185
(6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51529313
(6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41172473
(6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41089979
6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3522063
5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879275
5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3772918
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867054
(6S)-6-(3-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41033455
4-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 16646030

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 27871505) is (6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of (6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is RDAXZEWKIYFVCK-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30Cl2N2O2/c1-4-5-6-14-23(33)31-21-13-8-7-12-19(21)30-20-15-27(2,3)16-22(32)25(20)26(31)24-17(28)10-9-11-18(24)29/h7-13,26,30H,4-6,14-16H2,1-3H3/t26-/m1/s1.
What are the key properties of (6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 485.46 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 27871505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).