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

C31H34F3N3O4S — CID 157027398

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

6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-[2-(oxan-4-yl)ethyl]thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027398) has the molecular formula C31H34F3N3O4S and a molecular weight of 601.69 g/mol. Its IUPAC name is 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-[2-(oxan-4-yl)ethyl]thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-[2-(oxan-4-yl)ethyl]thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157027398
• Molecular Formula: C31H34F3N3O4S
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.22
• IUPAC Name: 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-[2-(oxan-4-yl)ethyl]thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C([C@H](O)c1cccc(C(F)(F)F)c1)N1CCCc2nc(C3(c4cc(CCC5CCOCC5)cs4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C31H34F3N3O4S/c32-31(33,34)22-4-1-3-21(16-22)26(38)28(40)37-12-2-5-24-23(17-37)27(39)36-29(35-24)30(10-11-30)25-15-20(18-42-25)7-6-19-8-13-41-14-9-19/h1,3-4,15-16,18-19,26,38H,2,5-14,17H2,(H,35,36,39)/t26-/m1/s1
• InChIKey: JOIMZLZSAHOONW-AREMUKBSSA-N
• XLogP: 5.30
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-[2-(oxan-4-yl)ethyl]thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027398) is 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-[2-(oxan-4-yl)ethyl]thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

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

The canonical SMILES for 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-[2-(oxan-4-yl)ethyl]thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C([C@H](O)c1cccc(C(F)(F)F)c1)N1CCCc2nc(C3(c4cc(CCC5CCOCC5)cs4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is JOIMZLZSAHOONW-AREMUKBSSA-N. The full InChI is InChI=1S/C31H34F3N3O4S/c32-31(33,34)22-4-1-3-21(16-22)26(38)28(40)37-12-2-5-24-23(17-37)27(39)36-29(35-24)30(10-11-30)25-15-20(18-42-25)7-6-19-8-13-41-14-9-19/h1,3-4,15-16,18-19,26,38H,2,5-14,17H2,(H,35,36,39)/t26-/m1/s1.

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

6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-[2-(oxan-4-yl)ethyl]thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 601.69 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-[2-(oxan-4-yl)ethyl]thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).