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

C32H35F3N4O2 — CID 166815904

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

2-[1-[3-(piperidin-1-ylmethyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 166815904) has the molecular formula C32H35F3N4O2 and a molecular weight of 564.65 g/mol. Its IUPAC name is 2-[1-[3-(piperidin-1-ylmethyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-[3-(piperidin-1-ylmethyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 166815904
• Molecular Formula: C32H35F3N4O2
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.27
• IUPAC Name: 2-[1-[3-(piperidin-1-ylmethyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C(Cc1cccc(C(F)(F)F)c1)N1CCCc2nc(C3(c4cccc(CN5CCCCC5)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C32H35F3N4O2/c33-32(34,35)25-10-4-7-22(17-25)19-28(40)39-16-6-11-27-26(21-39)29(41)37-30(36-27)31(12-13-31)24-9-5-8-23(18-24)20-38-14-2-1-3-15-38/h4-5,7-10,17-18H,1-3,6,11-16,19-21H2,(H,36,37,41)
• InChIKey: POGGPGJBFSOUMX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[3-(piperidin-1-ylmethyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 166815904) is 2-[1-[3-(piperidin-1-ylmethyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

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

The canonical SMILES for 2-[1-[3-(piperidin-1-ylmethyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(Cc1cccc(C(F)(F)F)c1)N1CCCc2nc(C3(c4cccc(CN5CCCCC5)c4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is POGGPGJBFSOUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O2/c33-32(34,35)25-10-4-7-22(17-25)19-28(40)39-16-6-11-27-26(21-39)29(41)37-30(36-27)31(12-13-31)24-9-5-8-23(18-24)20-38-14-2-1-3-15-38/h4-5,7-10,17-18H,1-3,6,11-16,19-21H2,(H,36,37,41).

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

2-[1-[3-(piperidin-1-ylmethyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 564.65 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(piperidin-1-ylmethyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 166815904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).