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

C18H12FNO5 — CID 172905448

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2cc(F)ccc2c(=O)o1
InChIInChI=1S/C18H12FNO5/c19-12-2-3-13-11(6-12)7-16(25-18(13)22)17(21)20-8-10-1-4-14-15(5-10)24-9-23-14/h1-7H,8-9H2,(H,20,21)
InChIKeyYXVJLOHKKYQYDT-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.59
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide (PubChem CID 172905448) has the molecular formula C18H12FNO5 and a molecular weight of 341.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide
PubChem CID172905448
Molecular FormulaC18H12FNO5
Molecular Weight341.29 g/mol
Exact Mass341.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2cc(F)ccc2c(=O)o1
InChIInChI=1S/C18H12FNO5/c19-12-2-3-13-11(6-12)7-16(25-18(13)22)17(21)20-8-10-1-4-14-15(5-10)24-9-23-14/h1-7H,8-9H2,(H,20,21)
InChIKeyYXVJLOHKKYQYDT-UHFFFAOYSA-N
XLogP2.59
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-2-methylquinoline-3-carboxamide
CID 4732120
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
CID 9036179
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 112513932
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide
CID 110299120
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-difluoroanilino)acetamide
CID 108998869
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide (CID 172905448) is N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(F)ccc2c(=O)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide?
The InChIKey is YXVJLOHKKYQYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO5/c19-12-2-3-13-11(6-12)7-16(25-18(13)22)17(21)20-8-10-1-4-14-15(5-10)24-9-23-14/h1-7H,8-9H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide has a molecular weight of 341.29 g/mol, XLogP of 2.59, 3 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-ylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 172905448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).