[1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C34H32F3N7O5 — CID 91031030

About [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 91031030) has the molecular formula C34H32F3N7O5 and a molecular weight of 675.67 g/mol. Its IUPAC name is [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 91031030
• Molecular Formula: C34H32F3N7O5
• Molecular Weight: 675.67 g/mol
• Exact Mass: 675.24
• IUPAC Name: [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• SMILES: NC(=O)c1n[nH]c2ccc3c(c12)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(OC(=O)N1CCC(N2Cc4ccccc4NC2=O)CC1)C3
• InChI: InChI=1S/C34H32F3N7O5/c35-34(36,37)22-8-5-19(6-9-22)16-43-18-24-20(7-10-26-28(24)29(30(38)45)41-40-26)15-27(31(43)46)49-33(48)42-13-11-23(12-14-42)44-17-21-3-1-2-4-25(21)39-32(44)47/h1-10,23,27H,11-18H2,(H2,38,45)(H,39,47)(H,40,41)
• InChIKey: ISXGNDGBEFXIJF-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 153.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.67
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 91031030) is [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is NC(=O)c1n[nH]c2ccc3c(c12)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(OC(=O)N1CCC(N2Cc4ccccc4NC2=O)CC1)C3.

What is the InChIKey of [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The InChIKey is ISXGNDGBEFXIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O5/c35-34(36,37)22-8-5-19(6-9-22)16-43-18-24-20(7-10-26-28(24)29(30(38)45)41-40-26)15-27(31(43)46)49-33(48)42-13-11-23(12-14-42)44-17-21-3-1-2-4-25(21)39-32(44)47/h1-10,23,27H,11-18H2,(H2,38,45)(H,39,47)(H,40,41).

What are the key properties of [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

[1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 675.67 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carbamoyl-8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91031030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).