methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H18F2N2O5S — CID 71807089

IUPACmethyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(F)F)cc2C1
InChIInChI=1S/C19H18F2N2O5S/c1-28-19(25)23-9-8-12-6-7-14(10-13(12)11-23)22-17(24)15-4-2-3-5-16(15)29(26,27)18(20)21/h2-7,10,18H,8-9,11H2,1H3,(H,22,24)
InChIKeyFMKMSSQYMITKHM-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.06
Rot. Bonds4

About methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71807089) has the molecular formula C19H18F2N2O5S and a molecular weight of 424.43 g/mol. Its IUPAC name is methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71807089
Molecular FormulaC19H18F2N2O5S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Namemethyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(F)F)cc2C1
InChIInChI=1S/C19H18F2N2O5S/c1-28-19(25)23-9-8-12-6-7-14(10-13(12)11-23)22-17(24)15-4-2-3-5-16(15)29(26,27)18(20)21/h2-7,10,18H,8-9,11H2,1H3,(H,22,24)
InChIKeyFMKMSSQYMITKHM-UHFFFAOYSA-N
XLogP3.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034862
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzamide
CID 16942831
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857
methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779286
methyl 7-[(3-chloro-2-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779326
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034958
2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942951

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71807089) is methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(F)F)cc2C1.
What is the InChIKey of methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FMKMSSQYMITKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O5S/c1-28-19(25)23-9-8-12-6-7-14(10-13(12)11-23)22-17(24)15-4-2-3-5-16(15)29(26,27)18(20)21/h2-7,10,18H,8-9,11H2,1H3,(H,22,24).
What are the key properties of methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71807089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).