N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

C34H30F2N2O3 — CID 118917967

About N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 118917967) has the molecular formula C34H30F2N2O3 and a molecular weight of 552.62 g/mol. Its IUPAC name is N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 118917967
• Molecular Formula: C34H30F2N2O3
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.22
• IUPAC Name: N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
• SMILES: COc1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2cc(F)cc(F)c2)C3)c1
• InChI: InChI=1S/C34H30F2N2O3/c1-41-27-9-5-8-22(16-27)28-11-10-23(19-37-33(39)31-18-30(31)21-6-3-2-4-7-21)32-20-38(13-12-29(28)32)34(40)24-14-25(35)17-26(36)15-24/h2-11,14-17,30-31H,12-13,18-20H2,1H3,(H,37,39)
• InChIKey: YQKDCXOZQZMPKQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (CID 118917967) is N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)c2cc(F)cc(F)c2)C3)c1.

What is the InChIKey of N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is YQKDCXOZQZMPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N2O3/c1-41-27-9-5-8-22(16-27)28-11-10-23(19-37-33(39)31-18-30(31)21-6-3-2-4-7-21)32-20-38(13-12-29(28)32)34(40)24-14-25(35)17-26(36)15-24/h2-11,14-17,30-31H,12-13,18-20H2,1H3,(H,37,39).

What are the key properties of N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?

N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 552.62 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 118917967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).