7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one

C22H22FNO3 — CID 50979562

IUPAC7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(CN3CC[C@@H](c4ccc(F)cc4)[C@H](O)C3)ccc12
InChIInChI=1S/C22H22FNO3/c1-14-10-22(26)27-21-11-15(2-7-18(14)21)12-24-9-8-19(20(25)13-24)16-3-5-17(23)6-4-16/h2-7,10-11,19-20,25H,8-9,12-13H2,1H3/t19-,20+/m0/s1
InChIKeyZOYWSUXLGYIQCB-VQTJNVASSA-N
MW367.42 g/mol
LogP3.59
Rot. Bonds3

About 7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one

7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one (PubChem CID 50979562) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is 7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one
PubChem CID50979562
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(CN3CC[C@@H](c4ccc(F)cc4)[C@H](O)C3)ccc12
InChIInChI=1S/C22H22FNO3/c1-14-10-22(26)27-21-11-15(2-7-18(14)21)12-24-9-8-19(20(25)13-24)16-3-5-17(23)6-4-16/h2-7,10-11,19-20,25H,8-9,12-13H2,1H3/t19-,20+/m0/s1
InChIKeyZOYWSUXLGYIQCB-VQTJNVASSA-N
XLogP3.59
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one
CID 133125939
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CID 56721178
4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide
CID 50982110
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CID 56713649
5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]indole-2,3-dione
CID 71729053
3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one
CID 71728994
7-(4,4-dihydroxybutyl)-4-methylchromen-2-one
CID 156779613
7-(2-hydroxyethyl)-4-methylchromen-2-one
CID 59776497
7-fluoro-4-oxo-N-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]chromene-2-carboxamide
CID 11583193
(3R,4R)-1-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol
CID 174931072
1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 1294943
(3S)-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one?
The IUPAC name of 7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one (CID 50979562) is 7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one?
The canonical SMILES for 7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(CN3CC[C@@H](c4ccc(F)cc4)[C@H](O)C3)ccc12.
What is the InChIKey of 7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one?
The InChIKey is ZOYWSUXLGYIQCB-VQTJNVASSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-14-10-22(26)27-21-11-15(2-7-18(14)21)12-24-9-8-19(20(25)13-24)16-3-5-17(23)6-4-16/h2-7,10-11,19-20,25H,8-9,12-13H2,1H3/t19-,20+/m0/s1.
What are the key properties of 7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one?
7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one has a molecular weight of 367.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one is sourced from PubChem (CID 50979562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).