1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one

C20H17BrF2N2O2 — CID 142275075

IUPAC1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1CC1=CCN=CC=C1
InChIInChI=1S/C20H17BrF2N2O2/c1-13-9-18(27-12-15-4-5-16(22)10-17(15)23)19(21)20(26)25(13)11-14-3-2-7-24-8-6-14/h2-7,9-10H,8,11-12H2,1H3
InChIKeyMBBBIMIPWSYZBX-UHFFFAOYSA-N
MW435.27 g/mol
LogP4.34
Rot. Bonds5

About 1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one

1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 142275075) has the molecular formula C20H17BrF2N2O2 and a molecular weight of 435.27 g/mol. Its IUPAC name is 1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID142275075
Molecular FormulaC20H17BrF2N2O2
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Name1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1CC1=CCN=CC=C1
InChIInChI=1S/C20H17BrF2N2O2/c1-13-9-18(27-12-15-4-5-16(22)10-17(15)23)19(21)20(26)25(13)11-14-3-2-7-24-8-6-14/h2-7,9-10H,8,11-12H2,1H3
InChIKeyMBBBIMIPWSYZBX-UHFFFAOYSA-N
XLogP4.34
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one with MolForge

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Related Compounds

3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(pyridin-4-ylmethyl)pyridin-2-one
CID 10194628
3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22051169
1-[(3-aminophenyl)methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22050290
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
CID 21035321
4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11270757
2-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11430712
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one
CID 22050971
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[5-(2-nitrosopropan-2-yl)pyrazin-2-yl]methyl]pyridin-2-one
CID 147300437
3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzamide
CID 11431185
[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid
CID 138521393
[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl] N-methylcarbamate
CID 90990490
2-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate
CID 87660359

Frequently Asked Questions

What is the IUPAC name of 1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one (CID 142275075) is 1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1CC1=CCN=CC=C1.
What is the InChIKey of 1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is MBBBIMIPWSYZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N2O2/c1-13-9-18(27-12-15-4-5-16(22)10-17(15)23)19(21)20(26)25(13)11-14-3-2-7-24-8-6-14/h2-7,9-10H,8,11-12H2,1H3.
What are the key properties of 1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one?
1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 435.27 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 142275075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).