3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one

C20H30FN3O — CID 97062071

IUPAC3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one
SMILESCN1CCN([C@H]2CCCCN(C(=O)CCc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C20H30FN3O/c1-22-12-14-23(15-13-22)19-4-2-3-11-24(16-19)20(25)10-7-17-5-8-18(21)9-6-17/h5-6,8-9,19H,2-4,7,10-16H2,1H3/t19-/m0/s1
InChIKeyYJCKXWZXYIVRIY-IBGZPJMESA-N
MW347.48 g/mol
LogP2.39
Rot. Bonds4

About 3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one (PubChem CID 97062071) has the molecular formula C20H30FN3O and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one
PubChem CID97062071
Molecular FormulaC20H30FN3O
Molecular Weight347.48 g/mol
Exact Mass347.24
IUPAC Name3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one
SMILESCN1CCN([C@H]2CCCCN(C(=O)CCc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C20H30FN3O/c1-22-12-14-23(15-13-22)19-4-2-3-11-24(16-19)20(25)10-7-17-5-8-18(21)9-6-17/h5-6,8-9,19H,2-4,7,10-16H2,1H3/t19-/m0/s1
InChIKeyYJCKXWZXYIVRIY-IBGZPJMESA-N
XLogP2.39
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 95283468
3-(4-fluorophenyl)-1-[3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]propan-1-one
CID 110260287
3-cyclopentyl-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021012
4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one
CID 166215010
1-(4-cyclopentylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774449
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885
3-(3-fluorophenyl)-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 45200463
2-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 110868312
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoyl]piperidine-3-carboxamide
CID 119479232
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 95158971

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one (CID 97062071) is 3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one is CN1CCN([C@H]2CCCCN(C(=O)CCc3ccc(F)cc3)C2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one?
The InChIKey is YJCKXWZXYIVRIY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30FN3O/c1-22-12-14-23(15-13-22)19-4-2-3-11-24(16-19)20(25)10-7-17-5-8-18(21)9-6-17/h5-6,8-9,19H,2-4,7,10-16H2,1H3/t19-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one has a molecular weight of 347.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 97062071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).