4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one

C17H19F2NO3 — CID 139020957

IUPAC4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one
SMILESCC1CN(Cc2cc(=O)oc3cc(O)ccc23)CC(C)C1(F)F
InChIInChI=1S/C17H19F2NO3/c1-10-7-20(8-11(2)17(10,18)19)9-12-5-16(22)23-15-6-13(21)3-4-14(12)15/h3-6,10-11,21H,7-9H2,1-2H3
InChIKeyJDLGEWJRLUIYEY-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.22
Rot. Bonds2

About 4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one

4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one (PubChem CID 139020957) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one
PubChem CID139020957
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one
SMILESCC1CN(Cc2cc(=O)oc3cc(O)ccc23)CC(C)C1(F)F
InChIInChI=1S/C17H19F2NO3/c1-10-7-20(8-11(2)17(10,18)19)9-12-5-16(22)23-15-6-13(21)3-4-14(12)15/h3-6,10-11,21H,7-9H2,1-2H3
InChIKeyJDLGEWJRLUIYEY-UHFFFAOYSA-N
XLogP3.22
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.22
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-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-7-hydroxychromen-2-one
CID 102985143
(1S,9R)-11-[(7-hydroxy-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754530
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
4-[(7-hydroxy-2-oxochromen-4-yl)methyl]piperazin-2-one
CID 27215307
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one
CID 103577096
7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one
CID 139014900
7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one
CID 101379985
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
7-hydroxy-4-(spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylmethyl)chromen-2-one
CID 138992779
7-hydroxy-4-octylchromen-2-one
CID 139771377

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one (CID 139020957) is 4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one is CC1CN(Cc2cc(=O)oc3cc(O)ccc23)CC(C)C1(F)F.
What is the InChIKey of 4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one?
The InChIKey is JDLGEWJRLUIYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-10-7-20(8-11(2)17(10,18)19)9-12-5-16(22)23-15-6-13(21)3-4-14(12)15/h3-6,10-11,21H,7-9H2,1-2H3.
What are the key properties of 4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one?
4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one has a molecular weight of 323.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 139020957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).