3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane

C23H25BrFNO3 — CID 142275096

IUPAC3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane
SMILESCC.O=c1c(Br)c(OCC2=C(CO)C=CC=CC2)ccn1Cc1cccc(F)c1
InChIInChI=1S/C21H19BrFNO3.C2H6/c22-20-19(27-14-17-7-3-1-2-6-16(17)13-25)9-10-24(21(20)26)12-15-5-4-8-18(23)11-15;1-2/h1-6,8-11,25H,7,12-14H2;1-2H3
InChIKeyHCKNCTDPNJJWOE-UHFFFAOYSA-N
MW462.36 g/mol
LogP5.01
Rot. Bonds6

About 3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane

3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane (PubChem CID 142275096) has the molecular formula C23H25BrFNO3 and a molecular weight of 462.36 g/mol. Its IUPAC name is 3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane.

Molecular Properties

Compound Name3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane
PubChem CID142275096
Molecular FormulaC23H25BrFNO3
Molecular Weight462.36 g/mol
Exact Mass461.10
IUPAC Name3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane
SMILESCC.O=c1c(Br)c(OCC2=C(CO)C=CC=CC2)ccn1Cc1cccc(F)c1
InChIInChI=1S/C21H19BrFNO3.C2H6/c22-20-19(27-14-17-7-3-1-2-6-16(17)13-25)9-10-24(21(20)26)12-15-5-4-8-18(23)11-15;1-2/h1-6,8-11,25H,7,12-14H2;1-2H3
InChIKeyHCKNCTDPNJJWOE-UHFFFAOYSA-N
XLogP5.01
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-1-[(3-fluorophenyl)methyl]-4-[(3-methylphenyl)methoxy]pyridin-2-one
CID 10287556
3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2-phenylphenyl)methoxy]pyridin-2-one
CID 11259806
3-bromo-1-[(3-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one
CID 11224847
3-bromo-1-[(3-fluorophenyl)methyl]-4-phenylpyridin-2-one
CID 71201156
4-amino-3-bromo-1-[(3-fluorophenyl)methyl]pyridin-2-one;hydrochloride
CID 22050881
1-benzyl-3-bromo-4-[(2-chlorophenyl)methoxy]pyridin-2-one
CID 10173044
3-bromo-1-[(4-methylphenyl)methyl]-4-phenylmethoxypyridin-2-one
CID 10287295
3-bromo-4-[(4-fluorophenyl)methoxy]-1-[(4-phenylphenyl)methyl]pyridin-2-one
CID 11476791
5-bromo-3-[(3-fluorophenyl)methyl]-6-hydroxypyrimidin-4-one
CID 135737352
3-bromo-1-[(3-fluorophenyl)methyl]-4-piperazin-1-ylpyridin-2-one
CID 174481544
1-[(3-fluorophenyl)methyl]-4-phenylmethoxy-3-(2-trimethylsilylethynyl)pyridin-2-one
CID 22051088
methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate
CID 22050988

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane?
The IUPAC name of 3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane (CID 142275096) is 3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane.
What is the SMILES notation for 3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane?
The canonical SMILES for 3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane is CC.O=c1c(Br)c(OCC2=C(CO)C=CC=CC2)ccn1Cc1cccc(F)c1.
What is the InChIKey of 3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane?
The InChIKey is HCKNCTDPNJJWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO3.C2H6/c22-20-19(27-14-17-7-3-1-2-6-16(17)13-25)9-10-24(21(20)26)12-15-5-4-8-18(23)11-15;1-2/h1-6,8-11,25H,7,12-14H2;1-2H3.
What are the key properties of 3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane?
3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane has a molecular weight of 462.36 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3-fluorophenyl)methyl]-4-[[2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-yl]methoxy]pyridin-2-one;ethane is sourced from PubChem (CID 142275096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).