N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide

C28H26FN3O4 — CID 167875054

IUPACN-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide
SMILESCN(CCC(=O)Nc1ccc(CNC(=O)c2cc(=O)c3cc(F)ccc3o2)cc1)Cc1ccccc1
InChIInChI=1S/C28H26FN3O4/c1-32(18-20-5-3-2-4-6-20)14-13-27(34)31-22-10-7-19(8-11-22)17-30-28(35)26-16-24(33)23-15-21(29)9-12-25(23)36-26/h2-12,15-16H,13-14,17-18H2,1H3,(H,30,35)(H,31,34)
InChIKeySAWKXZMLPRNFOJ-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.32
Rot. Bonds9

About N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide

N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide (PubChem CID 167875054) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide
PubChem CID167875054
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC NameN-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide
SMILESCN(CCC(=O)Nc1ccc(CNC(=O)c2cc(=O)c3cc(F)ccc3o2)cc1)Cc1ccccc1
InChIInChI=1S/C28H26FN3O4/c1-32(18-20-5-3-2-4-6-20)14-13-27(34)31-22-10-7-19(8-11-22)17-30-28(35)26-16-24(33)23-15-21(29)9-12-25(23)36-26/h2-12,15-16H,13-14,17-18H2,1H3,(H,30,35)(H,31,34)
InChIKeySAWKXZMLPRNFOJ-UHFFFAOYSA-N
XLogP4.32
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide?
The IUPAC name of N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide (CID 167875054) is N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide is CN(CCC(=O)Nc1ccc(CNC(=O)c2cc(=O)c3cc(F)ccc3o2)cc1)Cc1ccccc1.
What is the InChIKey of N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide?
The InChIKey is SAWKXZMLPRNFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-32(18-20-5-3-2-4-6-20)14-13-27(34)31-22-10-7-19(8-11-22)17-30-28(35)26-16-24(33)23-15-21(29)9-12-25(23)36-26/h2-12,15-16H,13-14,17-18H2,1H3,(H,30,35)(H,31,34).
What are the key properties of N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide?
N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[benzyl(methyl)amino]propanoylamino]phenyl]methyl]-6-fluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 167875054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).