N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide

C21H19FN2O4 — CID 167872778

IUPACN-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1OC1CCOCC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H19FN2O4/c22-14-5-6-17(19(12-14)28-15-7-9-27-10-8-15)23-21(26)18-11-13-3-1-2-4-16(13)20(25)24-18/h1-6,11-12,15H,7-10H2,(H,23,26)(H,24,25)
InChIKeyMTKOQALGWKNJCV-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.48
Rot. Bonds4

About N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 167872778) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID167872778
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC NameN-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1OC1CCOCC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H19FN2O4/c22-14-5-6-17(19(12-14)28-15-7-9-27-10-8-15)23-21(26)18-11-13-3-1-2-4-16(13)20(25)24-18/h1-6,11-12,15H,7-10H2,(H,23,26)(H,24,25)
InChIKeyMTKOQALGWKNJCV-UHFFFAOYSA-N
XLogP3.48
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 167872778) is N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide is O=C(Nc1ccc(F)cc1OC1CCOCC1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is MTKOQALGWKNJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c22-14-5-6-17(19(12-14)28-15-7-9-27-10-8-15)23-21(26)18-11-13-3-1-2-4-16(13)20(25)24-18/h1-6,11-12,15H,7-10H2,(H,23,26)(H,24,25).
What are the key properties of N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 382.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167872778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).