2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C18H15ClFNO3 — CID 146081311

IUPAC2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCc1cc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c(Cl)cc1F
InChIInChI=1S/C18H15ClFNO3/c1-10-6-14(15(19)8-16(10)20)17(22)21-5-4-11-2-3-12(18(23)24)7-13(11)9-21/h2-3,6-8H,4-5,9H2,1H3,(H,23,24)
InChIKeyVZXSNHATKKGXAL-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.68
Rot. Bonds2

About 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 146081311) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID146081311
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Name2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCc1cc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c(Cl)cc1F
InChIInChI=1S/C18H15ClFNO3/c1-10-6-14(15(19)8-16(10)20)17(22)21-5-4-11-2-3-12(18(23)24)7-13(11)9-21/h2-3,6-8H,4-5,9H2,1H3,(H,23,24)
InChIKeyVZXSNHATKKGXAL-UHFFFAOYSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 146081311) is 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is Cc1cc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c(Cl)cc1F.
What is the InChIKey of 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is VZXSNHATKKGXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c1-10-6-14(15(19)8-16(10)20)17(22)21-5-4-11-2-3-12(18(23)24)7-13(11)9-21/h2-3,6-8H,4-5,9H2,1H3,(H,23,24).
What are the key properties of 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 347.77 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 146081311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).