6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C36H42N4O4 — CID 19055201

About 6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19055201) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19055201
• Molecular Formula: C36H42N4O4
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.32
• IUPAC Name: 6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C36H42N4O4/c1-35(2,3)25-14-12-24(13-15-25)33-32-27(21-36(4,5)22-29(32)41)37-26-9-6-7-10-28(26)40(33)23-31(42)38-16-18-39(19-17-38)34(43)30-11-8-20-44-30/h6-15,20,33,37H,16-19,21-23H2,1-5H3
• InChIKey: YSGPJMVTMSWSML-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 86.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19055201) is 6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)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-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-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(C(=O)c3ccco3)CC1)C2c1ccc(C(C)(C)C)cc1.

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

The InChIKey is YSGPJMVTMSWSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-35(2,3)25-14-12-24(13-15-25)33-32-27(21-36(4,5)22-29(32)41)37-26-9-6-7-10-28(26)40(33)23-31(42)38-16-18-39(19-17-38)34(43)30-11-8-20-44-30/h6-15,20,33,37H,16-19,21-23H2,1-5H3.

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

6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 594.76 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butylphenyl)-5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19055201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).