2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C32H27BrF3N3O2 — CID 157027763

About 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027763) has the molecular formula C32H27BrF3N3O2 and a molecular weight of 622.49 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157027763
• Molecular Formula: C32H27BrF3N3O2
• Molecular Weight: 622.49 g/mol
• Exact Mass: 621.12
• IUPAC Name: 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C(Cc1cccc(-c2cccc(C(F)(F)F)c2)c1)N1CCCc2nc(C3(c4cccc(Br)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C32H27BrF3N3O2/c33-25-10-3-8-23(18-25)31(12-13-31)30-37-27-11-4-14-39(19-26(27)29(41)38-30)28(40)16-20-5-1-6-21(15-20)22-7-2-9-24(17-22)32(34,35)36/h1-3,5-10,15,17-18H,4,11-14,16,19H2,(H,37,38,41)
• InChIKey: ISZFSCJWOJCQDX-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.49
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The IUPAC name of 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027763) is 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

What is the SMILES notation for 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(Cc1cccc(-c2cccc(C(F)(F)F)c2)c1)N1CCCc2nc(C3(c4cccc(Br)c4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The InChIKey is ISZFSCJWOJCQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrF3N3O2/c33-25-10-3-8-23(18-25)31(12-13-31)30-37-27-11-4-14-39(19-26(27)29(41)38-30)28(40)16-20-5-1-6-21(15-20)22-7-2-9-24(17-22)32(34,35)36/h1-3,5-10,15,17-18H,4,11-14,16,19H2,(H,37,38,41).

What are the key properties of 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 622.49 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).