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

C18H17F2NO4S — CID 131962891

IUPAC7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2CCc3ccc(F)c(C(=O)O)c3C2)c(F)c1
InChIInChI=1S/C18H17F2NO4S/c1-11-2-3-13(16(20)8-11)10-26(24,25)21-7-6-12-4-5-15(19)17(18(22)23)14(12)9-21/h2-5,8H,6-7,9-10H2,1H3,(H,22,23)
InChIKeyRQCUKBUVPGNHOZ-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.86
Rot. Bonds4

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

7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 131962891) has the molecular formula C18H17F2NO4S and a molecular weight of 381.40 g/mol. Its IUPAC name is 7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID131962891
Molecular FormulaC18H17F2NO4S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Name7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2CCc3ccc(F)c(C(=O)O)c3C2)c(F)c1
InChIInChI=1S/C18H17F2NO4S/c1-11-2-3-13(16(20)8-11)10-26(24,25)21-7-6-12-4-5-15(19)17(18(22)23)14(12)9-21/h2-5,8H,6-7,9-10H2,1H3,(H,22,23)
InChIKeyRQCUKBUVPGNHOZ-UHFFFAOYSA-N
XLogP2.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 131962891) is 7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is Cc1ccc(CS(=O)(=O)N2CCc3ccc(F)c(C(=O)O)c3C2)c(F)c1.
What is the InChIKey of 7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is RQCUKBUVPGNHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4S/c1-11-2-3-13(16(20)8-11)10-26(24,25)21-7-6-12-4-5-15(19)17(18(22)23)14(12)9-21/h2-5,8H,6-7,9-10H2,1H3,(H,22,23).
What are the key properties of 7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 381.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(2-fluoro-4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 131962891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).