1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride

C18H28Cl2FN3O — CID 119418013

IUPAC1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCN(Cc2cccc(F)c2)C1)N1CCCNCC1
InChIInChI=1S/C18H26FN3O.2ClH/c19-17-6-1-4-15(12-17)13-21-9-2-5-16(14-21)18(23)22-10-3-7-20-8-11-22;;/h1,4,6,12,16,20H,2-3,5,7-11,13-14H2;2*1H
InChIKeyFXMPZUUQUOEGPN-UHFFFAOYSA-N
MW392.35 g/mol
LogP2.70
Rot. Bonds3

About 1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride

1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride (PubChem CID 119418013) has the molecular formula C18H28Cl2FN3O and a molecular weight of 392.35 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride
PubChem CID119418013
Molecular FormulaC18H28Cl2FN3O
Molecular Weight392.35 g/mol
Exact Mass391.16
IUPAC Name1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCN(Cc2cccc(F)c2)C1)N1CCCNCC1
InChIInChI=1S/C18H26FN3O.2ClH/c19-17-6-1-4-15(12-17)13-21-9-2-5-16(14-21)18(23)22-10-3-7-20-8-11-22;;/h1,4,6,12,16,20H,2-3,5,7-11,13-14H2;2*1H
InChIKeyFXMPZUUQUOEGPN-UHFFFAOYSA-N
XLogP2.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-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

1-[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119349333
(1-benzylpiperidin-3-yl)-piperazin-1-ylmethanone
CID 119915515
1-[(3-fluorophenyl)methyl]-N-(2-piperazin-1-ylethyl)piperidine-3-carboxamide
CID 119448544
(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 120571834
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3S)-1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 95145172
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
(3R)-1-[(3-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94819145
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 119418627
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride (CID 119418013) is 1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride is Cl.Cl.O=C(C1CCCN(Cc2cccc(F)c2)C1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride?
The InChIKey is FXMPZUUQUOEGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O.2ClH/c19-17-6-1-4-15(12-17)13-21-9-2-5-16(14-21)18(23)22-10-3-7-20-8-11-22;;/h1,4,6,12,16,20H,2-3,5,7-11,13-14H2;2*1H.
What are the key properties of 1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride?
1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride has a molecular weight of 392.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 119418013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).