3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one

C25H21FN2O3 — CID 56594670

IUPAC3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)oc2ccccc12
InChIInChI=1S/C25H21FN2O3/c26-18-7-5-16(6-8-18)23-24(29)20-3-1-2-4-21(20)31-25(23)17-9-12-27-22(15-17)28-19-10-13-30-14-11-19/h1-9,12,15,19H,10-11,13-14H2,(H,27,28)
InChIKeySTJGTIXQJGXCFL-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.25
Rot. Bonds4

About 3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one

3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one (PubChem CID 56594670) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one
PubChem CID56594670
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)oc2ccccc12
InChIInChI=1S/C25H21FN2O3/c26-18-7-5-16(6-8-18)23-24(29)20-3-1-2-4-21(20)31-25(23)17-9-12-27-22(15-17)28-19-10-13-30-14-11-19/h1-9,12,15,19H,10-11,13-14H2,(H,27,28)
InChIKeySTJGTIXQJGXCFL-UHFFFAOYSA-N
XLogP5.25
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10274114
8-(1-Anilinoethyl)-6-methyl-2-pyridin-4-ylchromen-4-one
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3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(4-fluorophenoxy)-4H-chromen-4-one
CID 44414392
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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one (CID 56594670) is 3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one is O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)oc2ccccc12.
What is the InChIKey of 3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one?
The InChIKey is STJGTIXQJGXCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c26-18-7-5-16(6-8-18)23-24(29)20-3-1-2-4-21(20)31-25(23)17-9-12-27-22(15-17)28-19-10-13-30-14-11-19/h1-9,12,15,19H,10-11,13-14H2,(H,27,28).
What are the key properties of 3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one?
3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one has a molecular weight of 416.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[2-(oxan-4-ylamino)-4-pyridinyl]chromen-4-one is sourced from PubChem (CID 56594670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).