2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone

C35H36F3N3O2 — CID 166518424

About 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone

2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone (PubChem CID 166518424) has the molecular formula C35H36F3N3O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone
• PubChem CID: 166518424
• Molecular Formula: C35H36F3N3O2
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.28
• IUPAC Name: 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone
• SMILES: CC(C)c1cccc(C2(C3=NCC4=C(CCCN(C(=O)C(O)c5cccc(-c6cccc(C(F)(F)F)c6)c5)C4)N3)CC2)c1
• InChI: InChI=1S/C35H36F3N3O2/c1-22(2)23-7-4-11-28(18-23)34(14-15-34)33-39-20-27-21-41(16-6-13-30(27)40-33)32(43)31(42)26-10-3-8-24(17-26)25-9-5-12-29(19-25)35(36,37)38/h3-5,7-12,17-19,22,31,42H,6,13-16,20-21H2,1-2H3,(H,39,40)
• InChIKey: AEPDXCRLPPLZAL-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 64.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone?

The IUPAC name of 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone (CID 166518424) is 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone.

What is the SMILES notation for 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone?

The canonical SMILES for 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone is CC(C)c1cccc(C2(C3=NCC4=C(CCCN(C(=O)C(O)c5cccc(-c6cccc(C(F)(F)F)c6)c5)C4)N3)CC2)c1.

What is the InChIKey of 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone?

The InChIKey is AEPDXCRLPPLZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O2/c1-22(2)23-7-4-11-28(18-23)34(14-15-34)33-39-20-27-21-41(16-6-13-30(27)40-33)32(43)31(42)26-10-3-8-24(17-26)25-9-5-12-29(19-25)35(36,37)38/h3-5,7-12,17-19,22,31,42H,6,13-16,20-21H2,1-2H3,(H,39,40).

What are the key properties of 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone?

2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone has a molecular weight of 587.69 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[2-[1-(3-propan-2-ylphenyl)cyclopropyl]-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethanone is sourced from PubChem (CID 166518424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).