ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate

C30H34Cl2N4O4 — CID 19056052

About ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate (PubChem CID 19056052) has the molecular formula C30H34Cl2N4O4 and a molecular weight of 585.53 g/mol. Its IUPAC name is ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 19056052
• Molecular Formula: C30H34Cl2N4O4
• Molecular Weight: 585.53 g/mol
• Exact Mass: 584.20
• IUPAC Name: ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C30H34Cl2N4O4/c1-4-40-29(39)35-13-11-34(12-14-35)26(38)18-36-24-8-6-5-7-22(24)33-23-16-30(2,3)17-25(37)27(23)28(36)19-9-10-20(31)21(32)15-19/h5-10,15,28,33H,4,11-14,16-18H2,1-3H3
• InChIKey: HAQKKSHDWOETMW-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate (CID 19056052) is ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is HAQKKSHDWOETMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O4/c1-4-40-29(39)35-13-11-34(12-14-35)26(38)18-36-24-8-6-5-7-22(24)33-23-16-30(2,3)17-25(37)27(23)28(36)19-9-10-20(31)21(32)15-19/h5-10,15,28,33H,4,11-14,16-18H2,1-3H3.

What are the key properties of ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?

ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 585.53 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 19056052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).