[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone

C19H27FN2O — CID 90608723

IUPAC[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone
SMILESCN1CCCC(C(=O)N2CCCCC(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C19H27FN2O/c1-21-11-4-6-17(13-21)19(23)22-12-3-2-5-16(14-22)15-7-9-18(20)10-8-15/h7-10,16-17H,2-6,11-14H2,1H3
InChIKeyIJOAOYXXSQAQLN-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.26
Rot. Bonds2

About [3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone

[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone (PubChem CID 90608723) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is [3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone
PubChem CID90608723
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone
SMILESCN1CCCC(C(=O)N2CCCCC(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C19H27FN2O/c1-21-11-4-6-17(13-21)19(23)22-12-3-2-5-16(14-22)15-7-9-18(20)10-8-15/h7-10,16-17H,2-6,11-14H2,1H3
InChIKeyIJOAOYXXSQAQLN-UHFFFAOYSA-N
XLogP3.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone (CID 90608723) is [3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone is CN1CCCC(C(=O)N2CCCCC(c3ccc(F)cc3)C2)C1.
What is the InChIKey of [3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
The InChIKey is IJOAOYXXSQAQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-21-11-4-6-17(13-21)19(23)22-12-3-2-5-16(14-22)15-7-9-18(20)10-8-15/h7-10,16-17H,2-6,11-14H2,1H3.
What are the key properties of [3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone has a molecular weight of 318.44 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone is sourced from PubChem (CID 90608723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).