[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C29H24F3N3O4 — CID 2081758

About [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2081758) has the molecular formula C29H24F3N3O4 and a molecular weight of 535.52 g/mol. Its IUPAC name is [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
• PubChem CID: 2081758
• Molecular Formula: C29H24F3N3O4
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.17
• IUPAC Name: [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
• SMILES: O=C(O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
• InChI: InChI=1S/C29H24F3N3O4/c30-29(31,32)20-10-7-11-21(17-20)33-26(36)25(18-8-3-1-4-9-18)39-28(38)19-13-14-22-23(16-19)34-24-12-5-2-6-15-35(24)27(22)37/h1,3-4,7-11,13-14,16-17,25H,2,5-6,12,15H2,(H,33,36)/t25-/m0/s1
• InChIKey: HQIYBXRAULYZMG-VWLOTQADSA-N
• XLogP: 5.68
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

The IUPAC name of [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2081758) is [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

What is the SMILES notation for [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

The canonical SMILES for [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is O=C(O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.

What is the InChIKey of [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

The InChIKey is HQIYBXRAULYZMG-VWLOTQADSA-N. The full InChI is InChI=1S/C29H24F3N3O4/c30-29(31,32)20-10-7-11-21(17-20)33-26(36)25(18-8-3-1-4-9-18)39-28(38)19-13-14-22-23(16-19)34-24-12-5-2-6-15-35(24)27(22)37/h1,3-4,7-11,13-14,16-17,25H,2,5-6,12,15H2,(H,33,36)/t25-/m0/s1.

What are the key properties of [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 535.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2081758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).