(3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate

C33H32F2N4O7 — CID 136594235

About (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate

(3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate (PubChem CID 136594235) has the molecular formula C33H32F2N4O7 and a molecular weight of 634.64 g/mol. Its IUPAC name is (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
• PubChem CID: 136594235
• Molecular Formula: C33H32F2N4O7
• Molecular Weight: 634.64 g/mol
• Exact Mass: 634.22
• IUPAC Name: (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
• SMILES: COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)OC4Cc5c(F)cc(F)cc5C4(O)C(N)=O)CC3)[nH]c(=O)c2cc1OC
• InChI: InChI=1S/C33H32F2N4O7/c1-44-25-14-21-24(16-26(25)45-2)37-31(38-28(21)40)39-10-8-32(9-11-39,17-18-6-4-3-5-7-18)30(42)46-27-15-20-22(33(27,43)29(36)41)12-19(34)13-23(20)35/h3-7,12-14,16,27,43H,8-11,15,17H2,1-2H3,(H2,36,41)(H,37,38,40)
• InChIKey: YLJFABZFTNNTAR-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 157.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.64
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?

The IUPAC name of (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate (CID 136594235) is (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate.

What is the SMILES notation for (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?

The canonical SMILES for (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate is COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)OC4Cc5c(F)cc(F)cc5C4(O)C(N)=O)CC3)[nH]c(=O)c2cc1OC.

What is the InChIKey of (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?

The InChIKey is YLJFABZFTNNTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O7/c1-44-25-14-21-24(16-26(25)45-2)37-31(38-28(21)40)39-10-8-32(9-11-39,17-18-6-4-3-5-7-18)30(42)46-27-15-20-22(33(27,43)29(36)41)12-19(34)13-23(20)35/h3-7,12-14,16,27,43H,8-11,15,17H2,1-2H3,(H2,36,41)(H,37,38,40).

What are the key properties of (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate?

(3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate has a molecular weight of 634.64 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 136594235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).