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

C29H30F3N3O4S — CID 157027475

About 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-(oxan-4-yl)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-(oxan-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027475) has the molecular formula C29H30F3N3O4S and a molecular weight of 573.64 g/mol. Its IUPAC name is 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-(oxan-4-yl)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-(oxan-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157027475
• Molecular Formula: C29H30F3N3O4S
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.19
• IUPAC Name: 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-(oxan-4-yl)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(C5CCOCC5)cs4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C29H30F3N3O4S/c30-29(31,32)20-4-1-3-18(13-20)24(36)26(38)35-10-2-5-22-21(15-35)25(37)34-27(33-22)28(8-9-28)23-14-19(16-40-23)17-6-11-39-12-7-17/h1,3-4,13-14,16-17,24,36H,2,5-12,15H2,(H,33,34,37)/t24-/m1/s1
• InChIKey: COPOAWWHFZZNPS-XMMPIXPASA-N
• XLogP: 4.83
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	4.83
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-(oxan-4-yl)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-(oxan-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027475) is 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-(oxan-4-yl)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-(oxan-4-yl)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-(oxan-4-yl)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(C5CCOCC5)cs4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is COPOAWWHFZZNPS-XMMPIXPASA-N. The full InChI is InChI=1S/C29H30F3N3O4S/c30-29(31,32)20-4-1-3-18(13-20)24(36)26(38)35-10-2-5-22-21(15-35)25(37)34-27(33-22)28(8-9-28)23-14-19(16-40-23)17-6-11-39-12-7-17/h1,3-4,13-14,16-17,24,36H,2,5-12,15H2,(H,33,34,37)/t24-/m1/s1.

What are the key properties of 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[4-(oxan-4-yl)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-(oxan-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 573.64 g/mol, XLogP of 4.83, 5 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-(oxan-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).