[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride

C22H35Cl2FN4O2 — CID 166599391

IUPAC[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.N[C@H]1CC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C22H33FN4O2.2ClH/c23-18-2-5-20(6-3-18)25-9-11-26(12-10-25)22(28)17-1-4-19(24)16-27(15-17)21-7-13-29-14-8-21;;/h2-3,5-6,17,19,21H,1,4,7-16,24H2;2*1H/t17-,19+;;/m1../s1
InChIKeyXSDKOYSBMKHWBZ-QFZUCXBQSA-N
MW477.45 g/mol
LogP2.54
Rot. Bonds3

About [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride

[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 166599391) has the molecular formula C22H35Cl2FN4O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID166599391
Molecular FormulaC22H35Cl2FN4O2
Molecular Weight477.45 g/mol
Exact Mass476.21
IUPAC Name[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.N[C@H]1CC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C22H33FN4O2.2ClH/c23-18-2-5-20(6-3-18)25-9-11-26(12-10-25)22(28)17-1-4-19(24)16-27(15-17)21-7-13-29-14-8-21;;/h2-3,5-6,17,19,21H,1,4,7-16,24H2;2*1H/t17-,19+;;/m1../s1
InChIKeyXSDKOYSBMKHWBZ-QFZUCXBQSA-N
XLogP2.54
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 165422291
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 165417585
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 165426775
[4-(4-aminophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 62905278
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796792
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(oxolane-2-carbonyl)piperidin-4-yl]methanone
CID 113004957
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
(3-aminocyclopentyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119710026
cyclobutyl-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986014
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 112502808

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride (CID 166599391) is [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.N[C@H]1CC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CN(C2CCOCC2)C1.
What is the InChIKey of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is XSDKOYSBMKHWBZ-QFZUCXBQSA-N. The full InChI is InChI=1S/C22H33FN4O2.2ClH/c23-18-2-5-20(6-3-18)25-9-11-26(12-10-25)22(28)17-1-4-19(24)16-27(15-17)21-7-13-29-14-8-21;;/h2-3,5-6,17,19,21H,1,4,7-16,24H2;2*1H/t17-,19+;;/m1../s1.
What are the key properties of [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride?
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 477.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 166599391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).