N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C25H17FN4O3 — CID 166201199

IUPACN-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)Nc3c(F)cccc3-n3cncn3)cccc2c1=O
InChIInChI=1S/C25H17FN4O3/c1-15-22(31)17-9-5-10-18(24(17)33-23(15)16-7-3-2-4-8-16)25(32)29-21-19(26)11-6-12-20(21)30-14-27-13-28-30/h2-14H,1H3,(H,29,32)
InChIKeyVEZYHMYBWICUHF-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.74
Rot. Bonds4

About N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 166201199) has the molecular formula C25H17FN4O3 and a molecular weight of 440.43 g/mol. Its IUPAC name is N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID166201199
Molecular FormulaC25H17FN4O3
Molecular Weight440.43 g/mol
Exact Mass440.13
IUPAC NameN-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)Nc3c(F)cccc3-n3cncn3)cccc2c1=O
InChIInChI=1S/C25H17FN4O3/c1-15-22(31)17-9-5-10-18(24(17)33-23(15)16-7-3-2-4-8-16)25(32)29-21-19(26)11-6-12-20(21)30-14-27-13-28-30/h2-14H,1H3,(H,29,32)
InChIKeyVEZYHMYBWICUHF-UHFFFAOYSA-N
XLogP4.74
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 9097604
3-methyl-4-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)chromene-8-carboxamide
CID 71701538
3-methyl-N-(3-methyl-2-pyridinyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 42537286
8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
N-tert-butyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8779941
3-methyl-N-(4-morpholin-4-ylphenyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 2456791
3-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 78890315
8-fluoro-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 154837714
N-(4-carbamoylphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8884598
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 42125425
3-methyl-4-oxo-2-phenyl-N-(2-pyrrol-1-ylethyl)chromene-8-carboxamide
CID 125433000
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8701875

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 166201199) is N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)Nc3c(F)cccc3-n3cncn3)cccc2c1=O.
What is the InChIKey of N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is VEZYHMYBWICUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O3/c1-15-22(31)17-9-5-10-18(24(17)33-23(15)16-7-3-2-4-8-16)25(32)29-21-19(26)11-6-12-20(21)30-14-27-13-28-30/h2-14H,1H3,(H,29,32).
What are the key properties of N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 440.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 166201199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).