3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one

C26H19FN2O3 — CID 138756604

IUPAC3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one
SMILESO=c1oc2c(CN3C=CC=C[C@H]3c3cccnc3)c(O)ccc2cc1-c1ccc(F)cc1
InChIInChI=1S/C26H19FN2O3/c27-20-9-6-17(7-10-20)21-14-18-8-11-24(30)22(25(18)32-26(21)31)16-29-13-2-1-5-23(29)19-4-3-12-28-15-19/h1-15,23,30H,16H2/t23-/m0/s1
InChIKeyNHWMADOALJQUCI-QHCPKHFHSA-N
MW426.45 g/mol
LogP5.33
Rot. Bonds4

About 3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one

3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one (PubChem CID 138756604) has the molecular formula C26H19FN2O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one
PubChem CID138756604
Molecular FormulaC26H19FN2O3
Molecular Weight426.45 g/mol
Exact Mass426.14
IUPAC Name3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one
SMILESO=c1oc2c(CN3C=CC=C[C@H]3c3cccnc3)c(O)ccc2cc1-c1ccc(F)cc1
InChIInChI=1S/C26H19FN2O3/c27-20-9-6-17(7-10-20)21-14-18-8-11-24(30)22(25(18)32-26(21)31)16-29-13-2-1-5-23(29)19-4-3-12-28-15-19/h1-15,23,30H,16H2/t23-/m0/s1
InChIKeyNHWMADOALJQUCI-QHCPKHFHSA-N
XLogP5.33
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[7-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-4-yl]-[3-methyl-4-[2-(8H-1,7-naphthyridin-7-yl)ethoxy]phenyl]methanone
CID 168292784
11-(Pyridin-3-ylmethylimino)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10382877
6-[4-(4-Acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenoxy]-nicotinic acid
CID 59599515
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one
CID 164613047
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one
CID 164618315
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-4-carbonyl)piperazin-1-yl]methyl]chromen-4-one
CID 164622791
4-Hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)-(2-pyridyl)methyl]chromen-2-one
CID 54682197
7-Propoxy-3-pyridin-2-ylchromen-2-one
CID 2351184
5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridin-4-ylchromen-4-one
CID 44265520
7-[[1-[(4-Fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-4-methylchromen-2-one bromide
CID 145974973
7-[[1-[(2-Fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-4-methylchromen-2-one bromide
CID 145975154
4-Methyl-7-[[1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methoxy]chromen-2-one bromide
CID 145976117

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one?
The IUPAC name of 3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one (CID 138756604) is 3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one is O=c1oc2c(CN3C=CC=C[C@H]3c3cccnc3)c(O)ccc2cc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one?
The InChIKey is NHWMADOALJQUCI-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H19FN2O3/c27-20-9-6-17(7-10-20)21-14-18-8-11-24(30)22(25(18)32-26(21)31)16-29-13-2-1-5-23(29)19-4-3-12-28-15-19/h1-15,23,30H,16H2/t23-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one?
3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one has a molecular weight of 426.45 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-yl-2H-pyridin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 138756604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).