6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C36H39ClN4O2 — CID 19056093

IUPAC6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C2c1ccccc1Cl
InChIInChI=1S/C36H39ClN4O2/c1-36(2)23-30-34(32(42)24-36)35(27-14-6-7-15-28(27)37)41(31-17-9-8-16-29(31)38-30)25-33(43)40-21-19-39(20-22-40)18-10-13-26-11-4-3-5-12-26/h3-17,35,38H,18-25H2,1-2H3/b13-10+
InChIKeyJFUFAKQBYMKUIP-JLHYYAGUSA-N
MW595.19 g/mol
LogP6.81
Rot. Bonds6

About 6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056093) has the molecular formula C36H39ClN4O2 and a molecular weight of 595.19 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID19056093
Molecular FormulaC36H39ClN4O2
Molecular Weight595.19 g/mol
Exact Mass594.28
IUPAC Name6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C2c1ccccc1Cl
InChIInChI=1S/C36H39ClN4O2/c1-36(2)23-30-34(32(42)24-36)35(27-14-6-7-15-28(27)37)41(31-17-9-8-16-29(31)38-30)25-33(43)40-21-19-39(20-22-40)18-10-13-26-11-4-3-5-12-26/h3-17,35,38H,18-25H2,1-2H3/b13-10+
InChIKeyJFUFAKQBYMKUIP-JLHYYAGUSA-N
XLogP6.81
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.19
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056093) is 6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C2c1ccccc1Cl.
What is the InChIKey of 6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is JFUFAKQBYMKUIP-JLHYYAGUSA-N. The full InChI is InChI=1S/C36H39ClN4O2/c1-36(2)23-30-34(32(42)24-36)35(27-14-6-7-15-28(27)37)41(31-17-9-8-16-29(31)38-30)25-33(43)40-21-19-39(20-22-40)18-10-13-26-11-4-3-5-12-26/h3-17,35,38H,18-25H2,1-2H3/b13-10+.
What are the key properties of 6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 595.19 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-9,9-dimethyl-5-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).