2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C15H15FN2O4S — CID 167848698

IUPAC2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESN#CC1(CS(=O)(=O)N2CCc3ccc(F)c(C(=O)O)c3C2)CC1
InChIInChI=1S/C15H15FN2O4S/c16-12-2-1-10-3-6-18(7-11(10)13(12)14(19)20)23(21,22)9-15(8-17)4-5-15/h1-2H,3-7,9H2,(H,19,20)
InChIKeySTCKZDASEXOAKQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.52
Rot. Bonds4

About 2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 167848698) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID167848698
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC Name2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESN#CC1(CS(=O)(=O)N2CCc3ccc(F)c(C(=O)O)c3C2)CC1
InChIInChI=1S/C15H15FN2O4S/c16-12-2-1-10-3-6-18(7-11(10)13(12)14(19)20)23(21,22)9-15(8-17)4-5-15/h1-2H,3-7,9H2,(H,19,20)
InChIKeySTCKZDASEXOAKQ-UHFFFAOYSA-N
XLogP1.52
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 131962891
1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
CID 127996672
2-(cyclopropylmethylsulfonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 167761776
3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile
CID 126790730
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2,6-difluorobenzamide
CID 16809508
1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423425
6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423221
1-[(5,7-dichloro-3,4-dihydro-2H-quinolin-1-yl)sulfonylmethyl]cyclopropane-1-carbonitrile
CID 136548117
6-fluoro-2,3-dihydro-1H-indole-7-carboxylic acid
CID 117110530
2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 146441925
2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167783483
3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid
CID 164587320

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 167848698) is 2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is N#CC1(CS(=O)(=O)N2CCc3ccc(F)c(C(=O)O)c3C2)CC1.
What is the InChIKey of 2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is STCKZDASEXOAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c16-12-2-1-10-3-6-18(7-11(10)13(12)14(19)20)23(21,22)9-15(8-17)4-5-15/h1-2H,3-7,9H2,(H,19,20).
What are the key properties of 2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 167848698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).