N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide

C17H10FNO5 — CID 172905470

IUPACN-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc2cc(F)ccc2c(=O)o1
InChIInChI=1S/C17H10FNO5/c18-10-1-3-12-9(5-10)6-15(24-17(12)21)16(20)19-11-2-4-13-14(7-11)23-8-22-13/h1-7H,8H2,(H,19,20)
InChIKeyHHUNWIATPCNPAJ-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.91
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide

N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide (PubChem CID 172905470) has the molecular formula C17H10FNO5 and a molecular weight of 327.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide
PubChem CID172905470
Molecular FormulaC17H10FNO5
Molecular Weight327.27 g/mol
Exact Mass327.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc2cc(F)ccc2c(=O)o1
InChIInChI=1S/C17H10FNO5/c18-10-1-3-12-9(5-10)6-15(24-17(12)21)16(20)19-11-2-4-13-14(7-11)23-8-22-13/h1-7H,8H2,(H,19,20)
InChIKeyHHUNWIATPCNPAJ-UHFFFAOYSA-N
XLogP2.91
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide
CID 172905448
N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide
CID 172905498
N-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 27648507
1-acetyl-N-(1,3-benzodioxol-5-yl)-6-fluoroindole-3-carboxamide
CID 113213026
N-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 66497687
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide
CID 42227255
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109057767
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109092712
N-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392752
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 2649687

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide (CID 172905470) is N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cc2cc(F)ccc2c(=O)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide?
The InChIKey is HHUNWIATPCNPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FNO5/c18-10-1-3-12-9(5-10)6-15(24-17(12)21)16(20)19-11-2-4-13-14(7-11)23-8-22-13/h1-7H,8H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide has a molecular weight of 327.27 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 172905470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).