6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C17H13BrFNO3 — CID 4910781

IUPAC6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2cccc(F)c2)Cc2cc(Br)ccc2C(=O)O1
InChIInChI=1S/C17H13BrFNO3/c1-17(16(22)20-13-4-2-3-12(19)8-13)9-10-7-11(18)5-6-14(10)15(21)23-17/h2-8H,9H2,1H3,(H,20,22)
InChIKeyQXUOCNHDHABXNT-UHFFFAOYSA-N
MW378.20 g/mol
LogP3.70
Rot. Bonds2

About 6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 4910781) has the molecular formula C17H13BrFNO3 and a molecular weight of 378.20 g/mol. Its IUPAC name is 6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID4910781
Molecular FormulaC17H13BrFNO3
Molecular Weight378.20 g/mol
Exact Mass377.01
IUPAC Name6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2cccc(F)c2)Cc2cc(Br)ccc2C(=O)O1
InChIInChI=1S/C17H13BrFNO3/c1-17(16(22)20-13-4-2-3-12(19)8-13)9-10-7-11(18)5-6-14(10)15(21)23-17/h2-8H,9H2,1H3,(H,20,22)
InChIKeyQXUOCNHDHABXNT-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 4910781) is 6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)Nc2cccc(F)c2)Cc2cc(Br)ccc2C(=O)O1.
What is the InChIKey of 6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is QXUOCNHDHABXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO3/c1-17(16(22)20-13-4-2-3-12(19)8-13)9-10-7-11(18)5-6-14(10)15(21)23-17/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of 6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 378.20 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4910781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).