(4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride

C19H27ClFN3O3 — CID 119710373

IUPAC(4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCOC1(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)CCNCC1.Cl
InChIInChI=1S/C19H26FN3O3.ClH/c1-26-19(7-9-21-10-8-19)18(25)23-12-2-11-22(13-14-23)17(24)15-3-5-16(20)6-4-15;/h3-6,21H,2,7-14H2,1H3;1H
InChIKeyKOMWBQINVLANOU-UHFFFAOYSA-N
MW399.89 g/mol
LogP1.69
Rot. Bonds3

About (4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride

(4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 119710373) has the molecular formula C19H27ClFN3O3 and a molecular weight of 399.89 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID119710373
Molecular FormulaC19H27ClFN3O3
Molecular Weight399.89 g/mol
Exact Mass399.17
IUPAC Name(4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCOC1(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)CCNCC1.Cl
InChIInChI=1S/C19H26FN3O3.ClH/c1-26-19(7-9-21-10-8-19)18(25)23-12-2-11-22(13-14-23)17(24)15-3-5-16(20)6-4-15;/h3-6,21H,2,7-14H2,1H3;1H
InChIKeyKOMWBQINVLANOU-UHFFFAOYSA-N
XLogP1.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

(3-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119710592
(4-hydroxyphenyl)-[4-(4-methoxypiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 119730652
(3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747867
(2,6-difluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119756702
(4-fluorophenyl)-[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methanone;hydrochloride
CID 119798421
(3,5-dimethoxyphenyl)-[4-(4-methoxypiperidine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119710205
(4-fluorophenyl)-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 120922404
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-(4-methoxypiperidin-4-yl)methanone
CID 119888933
1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone
CID 113265250
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
(4,4-dimethylazepan-1-yl)-(4-methoxypiperidin-4-yl)methanone;hydrochloride
CID 119803723

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride (CID 119710373) is (4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride is COC1(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)CCNCC1.Cl.
What is the InChIKey of (4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is KOMWBQINVLANOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3.ClH/c1-26-19(7-9-21-10-8-19)18(25)23-12-2-11-22(13-14-23)17(24)15-3-5-16(20)6-4-15;/h3-6,21H,2,7-14H2,1H3;1H.
What are the key properties of (4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
(4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 399.89 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119710373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).