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

C32H32F3N3O4S — CID 170307263

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

2-[1-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 170307263) has the molecular formula C32H32F3N3O4S and a molecular weight of 611.69 g/mol. Its IUPAC name is 2-[1-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 170307263
• Molecular Formula: C32H32F3N3O4S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.21
• IUPAC Name: 2-[1-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCCc2nc(C3(c4cc(C#CC5(O)CCCCC5)cs4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C32H32F3N3O4S/c33-32(34,35)22-7-4-6-21(17-22)26(39)28(41)38-15-5-8-24-23(18-38)27(40)37-29(36-24)31(13-14-31)25-16-20(19-43-25)9-12-30(42)10-2-1-3-11-30/h4,6-7,16-17,19,26,39,42H,1-3,5,8,10-11,13-15,18H2,(H,36,37,40)
• InChIKey: WKHZILDITCPVDI-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 106.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 170307263) is 2-[1-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-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-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 2-[1-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCCc2nc(C3(c4cc(C#CC5(O)CCCCC5)cs4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is WKHZILDITCPVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O4S/c33-32(34,35)22-7-4-6-21(17-22)26(39)28(41)38-15-5-8-24-23(18-38)27(40)37-29(36-24)31(13-14-31)25-16-20(19-43-25)9-12-30(42)10-2-1-3-11-30/h4,6-7,16-17,19,26,39,42H,1-3,5,8,10-11,13-15,18H2,(H,36,37,40).

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

2-[1-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 611.69 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-(1-hydroxycyclohexyl)ethynyl]thiophen-2-yl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 170307263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).