6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C34H36Cl2N4O3 — CID 19056047

IUPAC6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(N2CCN(C(=O)CN3c4ccccc4NC4=C(C(=O)CC(C)(C)C4)C3c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C34H36Cl2N4O3/c1-34(2)19-28-32(30(41)20-34)33(22-8-13-25(35)26(36)18-22)40(29-7-5-4-6-27(29)37-28)21-31(42)39-16-14-38(15-17-39)23-9-11-24(43-3)12-10-23/h4-13,18,33,37H,14-17,19-21H2,1-3H3
InChIKeyKWJXWQUBWAQUJE-UHFFFAOYSA-N
MW619.59 g/mol
LogP6.97
Rot. Bonds5

About 6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056047) has the molecular formula C34H36Cl2N4O3 and a molecular weight of 619.59 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID19056047
Molecular FormulaC34H36Cl2N4O3
Molecular Weight619.59 g/mol
Exact Mass618.22
IUPAC Name6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(N2CCN(C(=O)CN3c4ccccc4NC4=C(C(=O)CC(C)(C)C4)C3c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C34H36Cl2N4O3/c1-34(2)19-28-32(30(41)20-34)33(22-8-13-25(35)26(36)18-22)40(29-7-5-4-6-27(29)37-28)21-31(42)39-16-14-38(15-17-39)23-9-11-24(43-3)12-10-23/h4-13,18,33,37H,14-17,19-21H2,1-3H3
InChIKeyKWJXWQUBWAQUJE-UHFFFAOYSA-N
XLogP6.97
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-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

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056047) is 6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(N2CCN(C(=O)CN3c4ccccc4NC4=C(C(=O)CC(C)(C)C4)C3c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is KWJXWQUBWAQUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N4O3/c1-34(2)19-28-32(30(41)20-34)33(22-8-13-25(35)26(36)18-22)40(29-7-5-4-6-27(29)37-28)21-31(42)39-16-14-38(15-17-39)23-9-11-24(43-3)12-10-23/h4-13,18,33,37H,14-17,19-21H2,1-3H3.
What are the key properties of 6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 619.59 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).