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

C29H28F3N3O3S — CID 166815945

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

2-[1-[4-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 166815945) has the molecular formula C29H28F3N3O3S and a molecular weight of 555.62 g/mol. Its IUPAC name is 2-[1-[4-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-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-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 166815945
• Molecular Formula: C29H28F3N3O3S
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.18
• IUPAC Name: 2-[1-[4-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-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(C5=CCCC5)cs4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C29H28F3N3O3S/c30-29(31,32)20-8-3-7-18(13-20)24(36)26(38)35-12-4-9-22-21(15-35)25(37)34-27(33-22)28(10-11-28)23-14-19(16-39-23)17-5-1-2-6-17/h3,5,7-8,13-14,16,24,36H,1-2,4,6,9-12,15H2,(H,33,34,37)/t24-/m1/s1
• InChIKey: VWMOBGFGODZFDW-XMMPIXPASA-N
• XLogP: 5.51
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-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-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 166815945) is 2-[1-[4-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-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-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-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-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-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(C5=CCCC5)cs4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is VWMOBGFGODZFDW-XMMPIXPASA-N. The full InChI is InChI=1S/C29H28F3N3O3S/c30-29(31,32)20-8-3-7-18(13-20)24(36)26(38)35-12-4-9-22-21(15-35)25(37)34-27(33-22)28(10-11-28)23-14-19(16-39-23)17-5-1-2-6-17/h3,5,7-8,13-14,16,24,36H,1-2,4,6,9-12,15H2,(H,33,34,37)/t24-/m1/s1.

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

2-[1-[4-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-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 555.62 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(cyclopenten-1-yl)thiophen-2-yl]cyclopropyl]-6-[(2R)-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 166815945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).