5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline

C16H14F2N2O4S — CID 154872341

IUPAC5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline
SMILESO=C(Nc1ccc(OS(=O)(=O)F)cc1)N1CCc2c(F)cccc2C1
InChIInChI=1S/C16H14F2N2O4S/c17-15-3-1-2-11-10-20(9-8-14(11)15)16(21)19-12-4-6-13(7-5-12)24-25(18,22)23/h1-7H,8-10H2,(H,19,21)
InChIKeyYQNYSZALZRWCJK-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.01
Rot. Bonds3

About 5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline

5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 154872341) has the molecular formula C16H14F2N2O4S and a molecular weight of 368.36 g/mol. Its IUPAC name is 5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline
PubChem CID154872341
Molecular FormulaC16H14F2N2O4S
Molecular Weight368.36 g/mol
Exact Mass368.06
IUPAC Name5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline
SMILESO=C(Nc1ccc(OS(=O)(=O)F)cc1)N1CCc2c(F)cccc2C1
InChIInChI=1S/C16H14F2N2O4S/c17-15-3-1-2-11-10-20(9-8-14(11)15)16(21)19-12-4-6-13(7-5-12)24-25(18,22)23/h1-7H,8-10H2,(H,19,21)
InChIKeyYQNYSZALZRWCJK-UHFFFAOYSA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-[4-[1-(2-acetamido-2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960344
5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138994211
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate
CID 92760872
4-[(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-5-phenylpentanoic acid
CID 122028253
2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide
CID 126825486
2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311
N-(3,4-dimethylphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869733
5-oxo-N-phenyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide
CID 14267826
8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128765230
N-(2-aminophenyl)-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 89157968

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline (CID 154872341) is 5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline is O=C(Nc1ccc(OS(=O)(=O)F)cc1)N1CCc2c(F)cccc2C1.
What is the InChIKey of 5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is YQNYSZALZRWCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4S/c17-15-3-1-2-11-10-20(9-8-14(11)15)16(21)19-12-4-6-13(7-5-12)24-25(18,22)23/h1-7H,8-10H2,(H,19,21).
What are the key properties of 5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline?
5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 368.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 154872341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).