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

C24H25ClN2O2 — CID 22330351

IUPAC6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccccc1Cl
InChIInChI=1S/C24H25ClN2O2/c1-2-3-15-22(29)27-20-13-7-6-11-18(20)26-19-12-8-14-21(28)23(19)24(27)16-9-4-5-10-17(16)25/h4-7,9-11,13,24,26H,2-3,8,12,14-15H2,1H3
InChIKeyXERBEDAMDXRGFD-UHFFFAOYSA-N
MW408.93 g/mol
LogP6.04
Rot. Bonds4

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

6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 22330351) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID22330351
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Name6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccccc1Cl
InChIInChI=1S/C24H25ClN2O2/c1-2-3-15-22(29)27-20-13-7-6-11-18(20)26-19-12-8-14-21(28)23(19)24(27)16-9-4-5-10-17(16)25/h4-7,9-11,13,24,26H,2-3,8,12,14-15H2,1H3
InChIKeyXERBEDAMDXRGFD-UHFFFAOYSA-N
XLogP6.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 22330351) is 6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccccc1Cl.
What is the InChIKey of 6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XERBEDAMDXRGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c1-2-3-15-22(29)27-20-13-7-6-11-18(20)26-19-12-8-14-21(28)23(19)24(27)16-9-4-5-10-17(16)25/h4-7,9-11,13,24,26H,2-3,8,12,14-15H2,1H3.
What are the key properties of 6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 408.93 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 22330351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).