7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride

C18H28ClFN2O — CID 119807985

IUPAC7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
SMILESCC1CCN(C(=O)CCCCCCN)C1c1cccc(F)c1.Cl
InChIInChI=1S/C18H27FN2O.ClH/c1-14-10-12-21(17(22)9-4-2-3-5-11-20)18(14)15-7-6-8-16(19)13-15;/h6-8,13-14,18H,2-5,9-12,20H2,1H3;1H
InChIKeyOKBXMOKHDLKPNL-UHFFFAOYSA-N
MW342.89 g/mol
LogP4.07
Rot. Bonds7

About 7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride

7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride (PubChem CID 119807985) has the molecular formula C18H28ClFN2O and a molecular weight of 342.89 g/mol. Its IUPAC name is 7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride.

Molecular Properties

Compound Name7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
PubChem CID119807985
Molecular FormulaC18H28ClFN2O
Molecular Weight342.89 g/mol
Exact Mass342.19
IUPAC Name7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
SMILESCC1CCN(C(=O)CCCCCCN)C1c1cccc(F)c1.Cl
InChIInChI=1S/C18H27FN2O.ClH/c1-14-10-12-21(17(22)9-4-2-3-5-11-20)18(14)15-7-6-8-16(19)13-15;/h6-8,13-14,18H,2-5,9-12,20H2,1H3;1H
InChIKeyOKBXMOKHDLKPNL-UHFFFAOYSA-N
XLogP4.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethylamino)-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]ethanone;hydrochloride
CID 119808005
7-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119793846
3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 124740019
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 124886786
4-amino-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 119288514
1-[2-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 97023664
1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119808014
(5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride
CID 120636748
7-amino-1-[2-(3-fluorophenyl)morpholin-4-yl]heptan-1-one;hydrochloride
CID 119770399
4-[(2S,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butanoic acid
CID 124608405
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
CID 124689082

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride?
The IUPAC name of 7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride (CID 119807985) is 7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride.
What is the SMILES notation for 7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride?
The canonical SMILES for 7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride is CC1CCN(C(=O)CCCCCCN)C1c1cccc(F)c1.Cl.
What is the InChIKey of 7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride?
The InChIKey is OKBXMOKHDLKPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O.ClH/c1-14-10-12-21(17(22)9-4-2-3-5-11-20)18(14)15-7-6-8-16(19)13-15;/h6-8,13-14,18H,2-5,9-12,20H2,1H3;1H.
What are the key properties of 7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride?
7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride has a molecular weight of 342.89 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride is sourced from PubChem (CID 119807985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).