2-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)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

C29H28F3N3O4S — CID 166815984

About 2-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)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-(3-hydroxy-3-methylbut-1-ynyl)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 166815984) has the molecular formula C29H28F3N3O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is 2-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)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-(3-hydroxy-3-methylbut-1-ynyl)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: 166815984
• Molecular Formula: C29H28F3N3O4S
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)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: CC(C)(O)C#Cc1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1
• InChI: InChI=1S/C29H28F3N3O4S/c1-27(2,39)9-8-17-13-22(40-16-17)28(10-11-28)26-33-21-7-4-12-35(15-20(21)24(37)34-26)25(38)23(36)18-5-3-6-19(14-18)29(30,31)32/h3,5-6,13-14,16,23,36,39H,4,7,10-12,15H2,1-2H3,(H,33,34,37)/t23-/m1/s1
• InChIKey: GKFMZOTVIONMAJ-HSZRJFAPSA-N
• XLogP: 4.06
• TPSA: 106.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	4.06
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-(3-hydroxy-3-methylbut-1-ynyl)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-(3-hydroxy-3-methylbut-1-ynyl)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 166815984) is 2-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)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-(3-hydroxy-3-methylbut-1-ynyl)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-(3-hydroxy-3-methylbut-1-ynyl)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 CC(C)(O)C#Cc1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1.

What is the InChIKey of 2-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)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 GKFMZOTVIONMAJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H28F3N3O4S/c1-27(2,39)9-8-17-13-22(40-16-17)28(10-11-28)26-33-21-7-4-12-35(15-20(21)24(37)34-26)25(38)23(36)18-5-3-6-19(14-18)29(30,31)32/h3,5-6,13-14,16,23,36,39H,4,7,10-12,15H2,1-2H3,(H,33,34,37)/t23-/m1/s1.

What are the key properties of 2-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)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-(3-hydroxy-3-methylbut-1-ynyl)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 571.62 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)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 166815984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).