8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide

C23H18F2N2O2S — CID 90709678

IUPAC8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2)c2cccc(F)c2c(=O)n1Cc1ccsc1
InChIInChI=1S/C23H18F2N2O2S/c1-14-20(22(28)26-11-15-4-2-5-17(24)10-15)18-6-3-7-19(25)21(18)23(29)27(14)12-16-8-9-30-13-16/h2-10,13H,11-12H2,1H3,(H,26,28)
InChIKeyAZZJUQRJWRMUEC-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.63
Rot. Bonds5

About 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide

8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 90709678) has the molecular formula C23H18F2N2O2S and a molecular weight of 424.47 g/mol. Its IUPAC name is 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide
PubChem CID90709678
Molecular FormulaC23H18F2N2O2S
Molecular Weight424.47 g/mol
Exact Mass424.11
IUPAC Name8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2)c2cccc(F)c2c(=O)n1Cc1ccsc1
InChIInChI=1S/C23H18F2N2O2S/c1-14-20(22(28)26-11-15-4-2-5-17(24)10-15)18-6-3-7-19(25)21(18)23(29)27(14)12-16-8-9-30-13-16/h2-10,13H,11-12H2,1H3,(H,26,28)
InChIKeyAZZJUQRJWRMUEC-UHFFFAOYSA-N
XLogP4.63
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide?
The IUPAC name of 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide (CID 90709678) is 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide is Cc1c(C(=O)NCc2cccc(F)c2)c2cccc(F)c2c(=O)n1Cc1ccsc1.
What is the InChIKey of 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide?
The InChIKey is AZZJUQRJWRMUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2S/c1-14-20(22(28)26-11-15-4-2-5-17(24)10-15)18-6-3-7-19(25)21(18)23(29)27(14)12-16-8-9-30-13-16/h2-10,13H,11-12H2,1H3,(H,26,28).
What are the key properties of 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide?
8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-2-(thiophen-3-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 90709678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).