azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone

C19H28FN2O+ — CID 7472159

IUPACazepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESO=C([C@H]1CCC[NH+](Cc2ccccc2F)C1)N1CCCCCC1
InChIInChI=1S/C19H27FN2O/c20-18-10-4-3-8-16(18)14-21-11-7-9-17(15-21)19(23)22-12-5-1-2-6-13-22/h3-4,8,10,17H,1-2,5-7,9,11-15H2/p+1/t17-/m0/s1
InChIKeyYNWMNHOJYFOXBK-KRWDZBQOSA-O
MW319.44 g/mol
LogP2.02
Rot. Bonds3

About azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone

azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone (PubChem CID 7472159) has the molecular formula C19H28FN2O+ and a molecular weight of 319.44 g/mol. Its IUPAC name is azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
PubChem CID7472159
Molecular FormulaC19H28FN2O+
Molecular Weight319.44 g/mol
Exact Mass319.22
IUPAC Nameazepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESO=C([C@H]1CCC[NH+](Cc2ccccc2F)C1)N1CCCCCC1
InChIInChI=1S/C19H27FN2O/c20-18-10-4-3-8-16(18)14-21-11-7-9-17(15-21)19(23)22-12-5-1-2-6-13-22/h3-4,8,10,17H,1-2,5-7,9,11-15H2/p+1/t17-/m0/s1
InChIKeyYNWMNHOJYFOXBK-KRWDZBQOSA-O
XLogP2.02
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691
azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone
CID 4746245
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
azepan-1-yl-[(3R)-1-(furan-2-ylmethyl)piperidin-1-ium-3-yl]methanone
CID 1398985
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 1389078
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
CID 7344238
azepan-1-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 756318
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110797870

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone (CID 7472159) is azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone is O=C([C@H]1CCC[NH+](Cc2ccccc2F)C1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone?
The InChIKey is YNWMNHOJYFOXBK-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H27FN2O/c20-18-10-4-3-8-16(18)14-21-11-7-9-17(15-21)19(23)22-12-5-1-2-6-13-22/h3-4,8,10,17H,1-2,5-7,9,11-15H2/p+1/t17-/m0/s1.
What are the key properties of azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone?
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone has a molecular weight of 319.44 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 7472159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).