4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one

C24H20FNO5 — CID 161102292

IUPAC4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESO=c1cc(-c2cc3cc(F)ccc3oc2=O)c2ccc(O)c(CN3CCCCC3)c2o1
InChIInChI=1S/C24H20FNO5/c25-15-4-7-21-14(10-15)11-18(24(29)30-21)17-12-22(28)31-23-16(17)5-6-20(27)19(23)13-26-8-2-1-3-9-26/h4-7,10-12,27H,1-3,8-9,13H2
InChIKeyUCBSTPVVIXIXAS-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.40
Rot. Bonds3

About 4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one

4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one (PubChem CID 161102292) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
PubChem CID161102292
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESO=c1cc(-c2cc3cc(F)ccc3oc2=O)c2ccc(O)c(CN3CCCCC3)c2o1
InChIInChI=1S/C24H20FNO5/c25-15-4-7-21-14(10-15)11-18(24(29)30-21)17-12-22(28)31-23-16(17)5-6-20(27)19(23)13-26-8-2-1-3-9-26/h4-7,10-12,27H,1-3,8-9,13H2
InChIKeyUCBSTPVVIXIXAS-UHFFFAOYSA-N
XLogP4.40
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 95399479
8-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one
CID 40892755
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275897
4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 95399181
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877
7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 21159655
8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 6235858
8-(azepan-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6217143
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5350076

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one (CID 161102292) is 4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one is O=c1cc(-c2cc3cc(F)ccc3oc2=O)c2ccc(O)c(CN3CCCCC3)c2o1.
What is the InChIKey of 4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The InChIKey is UCBSTPVVIXIXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5/c25-15-4-7-21-14(10-15)11-18(24(29)30-21)17-12-22(28)31-23-16(17)5-6-20(27)19(23)13-26-8-2-1-3-9-26/h4-7,10-12,27H,1-3,8-9,13H2.
What are the key properties of 4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one has a molecular weight of 421.42 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 161102292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).