1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one

C19H27FN2O — CID 56856255

IUPAC1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one
SMILESCC1CCN(C2CCC(=O)N(Cc3ccccc3F)CC2)CC1
InChIInChI=1S/C19H27FN2O/c1-15-8-11-21(12-9-15)17-6-7-19(23)22(13-10-17)14-16-4-2-3-5-18(16)20/h2-5,15,17H,6-14H2,1H3
InChIKeyVZLJXUWUJVRWIA-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.44
Rot. Bonds3

About 1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one

1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one (PubChem CID 56856255) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one
PubChem CID56856255
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one
SMILESCC1CCN(C2CCC(=O)N(Cc3ccccc3F)CC2)CC1
InChIInChI=1S/C19H27FN2O/c1-15-8-11-21(12-9-15)17-6-7-19(23)22(13-10-17)14-16-4-2-3-5-18(16)20/h2-5,15,17H,6-14H2,1H3
InChIKeyVZLJXUWUJVRWIA-UHFFFAOYSA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate
CID 115461206
1-[(2-amino-4-fluorophenyl)methyl]-5-methylazepan-2-one
CID 64770583
1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one
CID 126467604
1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazine
CID 740956
5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one
CID 45188784
4-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]thiomorpholine
CID 171335538
4-[(2-chlorophenyl)methyl]-1-cyclopentyl-1,4-diazepan-5-one
CID 42168054
4-methyl-1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]piperidine;oxalic acid
CID 2911508
1-[1-[4-(2-fluorophenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118314270
1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one
CID 45225865
5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 45220754
1-[(2-fluorophenyl)methyl]-6-oxo-N-(4-pyrrolidin-1-ylbutyl)piperidine-3-carboxamide
CID 72852888

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one (CID 56856255) is 1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one is CC1CCN(C2CCC(=O)N(Cc3ccccc3F)CC2)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one?
The InChIKey is VZLJXUWUJVRWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-15-8-11-21(12-9-15)17-6-7-19(23)22(13-10-17)14-16-4-2-3-5-18(16)20/h2-5,15,17H,6-14H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one?
1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one has a molecular weight of 318.44 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one is sourced from PubChem (CID 56856255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).