methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

C35H31FN2O4 — CID 130448992

IUPACmethyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)c2cccc(F)c2)C3)c1
InChIInChI=1S/C35H31FN2O4/c1-42-35(41)25-11-5-9-23(17-25)28-14-13-26(20-37-33(39)31-19-30(31)22-7-3-2-4-8-22)32-21-38(16-15-29(28)32)34(40)24-10-6-12-27(36)18-24/h2-14,17-18,30-31H,15-16,19-21H2,1H3,(H,37,39)/t30-,31-/m0/s1
InChIKeyCABAXXZLMYXLLW-CONSDPRKSA-N
MW562.64 g/mol
LogP5.90
Rot. Bonds7

About methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 130448992) has the molecular formula C35H31FN2O4 and a molecular weight of 562.64 g/mol. Its IUPAC name is methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
PubChem CID130448992
Molecular FormulaC35H31FN2O4
Molecular Weight562.64 g/mol
Exact Mass562.23
IUPAC Namemethyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)c2cccc(F)c2)C3)c1
InChIInChI=1S/C35H31FN2O4/c1-42-35(41)25-11-5-9-23(17-25)28-14-13-26(20-37-33(39)31-19-30(31)22-7-3-2-4-8-22)32-21-38(16-15-29(28)32)34(40)24-10-6-12-27(36)18-24/h2-14,17-18,30-31H,15-16,19-21H2,1H3,(H,37,39)/t30-,31-/m0/s1
InChIKeyCABAXXZLMYXLLW-CONSDPRKSA-N
XLogP5.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(2-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 118918077
(1S)-N-[[2-(3,5-difluorobenzoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 118917968
methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448852
methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449171
methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449283
methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449011
methyl 3-[2-[(3,3-difluorocyclobutyl)carbamoyl]-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449115
methyl 3-[2-[(1-methylcyclopentyl)carbamoyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449173
methyl 3-[2-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 118917957
3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449026
methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448921
3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449034

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 130448992) is methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)[C@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)c2cccc(F)c2)C3)c1.
What is the InChIKey of methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
The InChIKey is CABAXXZLMYXLLW-CONSDPRKSA-N. The full InChI is InChI=1S/C35H31FN2O4/c1-42-35(41)25-11-5-9-23(17-25)28-14-13-26(20-37-33(39)31-19-30(31)22-7-3-2-4-8-22)32-21-38(16-15-29(28)32)34(40)24-10-6-12-27(36)18-24/h2-14,17-18,30-31H,15-16,19-21H2,1H3,(H,37,39)/t30-,31-/m0/s1.
What are the key properties of methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?
methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 562.64 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130448992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).