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

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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).