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

C33H33Cl3N4O2 — CID 19056030

IUPAC5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3cccc(Cl)c3)CC1)C2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H33Cl3N4O2/c1-33(2)18-27-31(29(41)19-33)32(21-10-11-24(35)25(36)16-21)40(28-9-4-3-8-26(28)37-27)20-30(42)39-14-12-38(13-15-39)23-7-5-6-22(34)17-23/h3-11,16-17,32,37H,12-15,18-20H2,1-2H3
InChIKeyFNJXVVHQLTXWBY-UHFFFAOYSA-N
MW624.01 g/mol
LogP7.61
Rot. Bonds4

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

5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056030) has the molecular formula C33H33Cl3N4O2 and a molecular weight of 624.01 g/mol. Its IUPAC name is 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID19056030
Molecular FormulaC33H33Cl3N4O2
Molecular Weight624.01 g/mol
Exact Mass622.17
IUPAC Name5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3cccc(Cl)c3)CC1)C2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H33Cl3N4O2/c1-33(2)18-27-31(29(41)19-33)32(21-10-11-24(35)25(36)16-21)40(28-9-4-3-8-26(28)37-27)20-30(42)39-14-12-38(13-15-39)23-7-5-6-22(34)17-23/h3-11,16-17,32,37H,12-15,18-20H2,1-2H3
InChIKeyFNJXVVHQLTXWBY-UHFFFAOYSA-N
XLogP7.61
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.01
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-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 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056030) is 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3cccc(Cl)c3)CC1)C2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FNJXVVHQLTXWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl3N4O2/c1-33(2)18-27-31(29(41)19-33)32(21-10-11-24(35)25(36)16-21)40(28-9-4-3-8-26(28)37-27)20-30(42)39-14-12-38(13-15-39)23-7-5-6-22(34)17-23/h3-11,16-17,32,37H,12-15,18-20H2,1-2H3.
What are the key properties of 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 624.01 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).