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

C34H37ClN4O3 — CID 19056857

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

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056857) has the molecular formula C34H37ClN4O3 and a molecular weight of 585.15 g/mol. Its IUPAC name is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19056857
• Molecular Formula: C34H37ClN4O3
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.26
• IUPAC Name: 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
• InChI: InChI=1S/C34H37ClN4O3/c1-34(2)20-28-32(30(40)21-34)33(23-7-6-8-26(19-23)42-3)39(29-10-5-4-9-27(29)36-28)22-31(41)38-17-15-37(16-18-38)25-13-11-24(35)12-14-25/h4-14,19,33,36H,15-18,20-22H2,1-3H3
• InChIKey: QMQKSRXAXIIYIM-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056857) is 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1.

What is the InChIKey of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is QMQKSRXAXIIYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O3/c1-34(2)20-28-32(30(40)21-34)33(23-7-6-8-26(19-23)42-3)39(29-10-5-4-9-27(29)36-28)22-31(41)38-17-15-37(16-18-38)25-13-11-24(35)12-14-25/h4-14,19,33,36H,15-18,20-22H2,1-3H3.

What are the key properties of 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 585.15 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).