2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C31H30F3N5O2 — CID 167314256

About 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314256) has the molecular formula C31H30F3N5O2 and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 167314256
• Molecular Formula: C31H30F3N5O2
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.24
• IUPAC Name: 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1nccn1Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)CCN(C1CCOc3ccc(C4CC4)cc31)C2=O
• InChI: InChI=1S/C31H30F3N5O2/c1-18-35-9-11-38(18)16-19-13-23(26-17-37(2)36-29(26)31(32,33)34)22-7-10-39(30(40)24(22)14-19)27-8-12-41-28-6-5-21(15-25(27)28)20-3-4-20/h5-6,9,11,13-15,17,20,27H,3-4,7-8,10,12,16H2,1-2H3
• InChIKey: HVGBMRFKIZAKIC-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 65.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314256) is 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cc1nccn1Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)CCN(C1CCOc3ccc(C4CC4)cc31)C2=O.

What is the InChIKey of 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is HVGBMRFKIZAKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O2/c1-18-35-9-11-38(18)16-19-13-23(26-17-37(2)36-29(26)31(32,33)34)22-7-10-39(30(40)24(22)14-19)27-8-12-41-28-6-5-21(15-25(27)28)20-3-4-20/h5-6,9,11,13-15,17,20,27H,3-4,7-8,10,12,16H2,1-2H3.

What are the key properties of 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 561.61 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-cyclopropyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).