5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H22F2N4O — CID 97074725

About 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 97074725) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 97074725
• Molecular Formula: C18H22F2N4O
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.18
• IUPAC Name: 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: Cc1nccn1C[C@H](C)CNC(=O)N1CCc2c(F)cc(F)cc2C1
• InChI: InChI=1S/C18H22F2N4O/c1-12(10-23-6-4-21-13(23)2)9-22-18(25)24-5-3-16-14(11-24)7-15(19)8-17(16)20/h4,6-8,12H,3,5,9-11H2,1-2H3,(H,22,25)/t12-/m1/s1
• InChIKey: JFRGLLAPQZAQHG-GFCCVEGCSA-N
• XLogP: 2.87
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.40
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 97074725) is 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1nccn1C[C@H](C)CNC(=O)N1CCc2c(F)cc(F)cc2C1.

What is the InChIKey of 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is JFRGLLAPQZAQHG-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-12(10-23-6-4-21-13(23)2)9-22-18(25)24-5-3-16-14(11-24)7-15(19)8-17(16)20/h4,6-8,12H,3,5,9-11H2,1-2H3,(H,22,25)/t12-/m1/s1.

What are the key properties of 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-difluoro-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 97074725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).