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

C24H24Cl2N2O2 — CID 40897471

IUPAC(6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C24H24Cl2N2O2/c1-2-3-14-21(30)28-19-12-5-4-10-17(19)27-18-11-7-13-20(29)23(18)24(28)22-15(25)8-6-9-16(22)26/h4-6,8-10,12,24,27H,2-3,7,11,13-14H2,1H3/t24-/m1/s1
InChIKeyVQYYGXZPSUHTPV-XMMPIXPASA-N
MW443.37 g/mol
LogP6.69
Rot. Bonds4

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

(6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40897471) has the molecular formula C24H24Cl2N2O2 and a molecular weight of 443.37 g/mol. Its IUPAC name is (6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID40897471
Molecular FormulaC24H24Cl2N2O2
Molecular Weight443.37 g/mol
Exact Mass442.12
IUPAC Name(6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C24H24Cl2N2O2/c1-2-3-14-21(30)28-19-12-5-4-10-17(19)27-18-11-7-13-20(29)23(18)24(28)22-15(25)8-6-9-16(22)26/h4-6,8-10,12,24,27H,2-3,7,11,13-14H2,1H3/t24-/m1/s1
InChIKeyVQYYGXZPSUHTPV-XMMPIXPASA-N
XLogP6.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6S)-5-butanoyl-6-(2,6-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41172473
(6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27871505
(6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7278745
(6R)-5-butanoyl-6-(2,4-dichlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41173015
(6R)-6-(3,4-dichlorophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7500715
5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 15991919
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
(6R,9R)-9-(4-tert-butylphenyl)-6-(2,4-dichlorophenyl)-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2722305
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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40897471) is (6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of (6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VQYYGXZPSUHTPV-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24Cl2N2O2/c1-2-3-14-21(30)28-19-12-5-4-10-17(19)27-18-11-7-13-20(29)23(18)24(28)22-15(25)8-6-9-16(22)26/h4-6,8-10,12,24,27H,2-3,7,11,13-14H2,1H3/t24-/m1/s1.
What are the key properties of (6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-6-(2,6-dichlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 443.37 g/mol, XLogP of 6.69, 4 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-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40897471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).