6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C29H31N3O — CID 2878746

IUPAC6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIInChI=1S/C29H31N3O/c1-3-32(4-2)23-16-14-21(15-17-23)29-28-26(30-24-12-8-9-13-25(24)31-29)18-22(19-27(28)33)20-10-6-5-7-11-20/h5-17,22,29-31H,3-4,18-19H2,1-2H3
InChIKeyAGQNVTZMIXEHKC-UHFFFAOYSA-N
MW437.59 g/mol
LogP6.51
Rot. Bonds5

About 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2878746) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2878746
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIInChI=1S/C29H31N3O/c1-3-32(4-2)23-16-14-21(15-17-23)29-28-26(30-24-12-8-9-13-25(24)31-29)18-22(19-27(28)33)20-10-6-5-7-11-20/h5-17,22,29-31H,3-4,18-19H2,1-2H3
InChIKeyAGQNVTZMIXEHKC-UHFFFAOYSA-N
XLogP6.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2878746) is 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2)C3)cc1.
What is the InChIKey of 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AGQNVTZMIXEHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-3-32(4-2)23-16-14-21(15-17-23)29-28-26(30-24-12-8-9-13-25(24)31-29)18-22(19-27(28)33)20-10-6-5-7-11-20/h5-17,22,29-31H,3-4,18-19H2,1-2H3.
What are the key properties of 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 437.59 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2878746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).