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

C34H30F2N2O3 — CID 118917968

IUPAC(1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H]3CC3c3ccccc3)c3c2CCN(C(=O)c2cc(F)cc(F)c2)C3)c1
InChIInChI=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)/t30?,31-/m0/s1
InChIKeyYQKDCXOZQZMPKQ-FLDQDSGZSA-N
MW552.62 g/mol
LogP6.26
Rot. Bonds7

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

(1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 118917968) has the molecular formula C34H30F2N2O3 and a molecular weight of 552.62 g/mol. Its IUPAC name is (1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID118917968
Molecular FormulaC34H30F2N2O3
Molecular Weight552.62 g/mol
Exact Mass552.22
IUPAC Name(1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H]3CC3c3ccccc3)c3c2CCN(C(=O)c2cc(F)cc(F)c2)C3)c1
InChIInChI=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)/t30?,31-/m0/s1
InChIKeyYQKDCXOZQZMPKQ-FLDQDSGZSA-N
XLogP6.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130449113
N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130467189
trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 130449074
methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448992
trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 130449224
5-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118918009
5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130448883
5-(3-methoxyphenyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-N-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118917997
cis-(1S,2R)-N-[[5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 130448825
5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118918074
5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118928297
methyl 3-[2-(2-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 118918077

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (CID 118917968) is (1S)-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 (1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-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)[C@H]3CC3c3ccccc3)c3c2CCN(C(=O)c2cc(F)cc(F)c2)C3)c1.
What is the InChIKey of (1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is YQKDCXOZQZMPKQ-FLDQDSGZSA-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)/t30?,31-/m0/s1.
What are the key properties of (1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
(1S)-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 (1S)-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 118917968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).