2-[1-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C30H30F3N3O2 — CID 166815747

About 2-[1-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

2-[1-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 166815747) has the molecular formula C30H30F3N3O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is 2-[1-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 166815747
• Molecular Formula: C30H30F3N3O2
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.23
• IUPAC Name: 2-[1-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: CC(C)=Cc1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)Cc3cccc(C(F)(F)F)c3)CCC4)CC2)c1
• InChI: InChI=1S/C30H30F3N3O2/c1-19(2)14-20-6-3-8-22(15-20)29(11-12-29)28-34-25-10-5-13-36(18-24(25)27(38)35-28)26(37)17-21-7-4-9-23(16-21)30(31,32)33/h3-4,6-9,14-16H,5,10-13,17-18H2,1-2H3,(H,34,35,38)
• InChIKey: YOBBHTISICJMNR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[1-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 166815747) is 2-[1-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[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-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 2-[1-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is CC(C)=Cc1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)Cc3cccc(C(F)(F)F)c3)CCC4)CC2)c1.

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

The InChIKey is YOBBHTISICJMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O2/c1-19(2)14-20-6-3-8-22(15-20)29(11-12-29)28-34-25-10-5-13-36(18-24(25)27(38)35-28)26(37)17-21-7-4-9-23(16-21)30(31,32)33/h3-4,6-9,14-16H,5,10-13,17-18H2,1-2H3,(H,34,35,38).

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

2-[1-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 521.58 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(2-methylprop-1-enyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 166815747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).