1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone

C26H39FN4O3 — CID 112839735

IUPAC1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(F)cc1CN1CCN(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)CC1
InChIInChI=1S/C26H39FN4O3/c1-34-24-7-6-23(27)18-22(24)19-28-14-16-29(17-15-28)20-25(32)30-12-8-21(9-13-30)26(33)31-10-4-2-3-5-11-31/h6-7,18,21H,2-5,8-17,19-20H2,1H3
InChIKeyQZZVYNPURBRVNE-UHFFFAOYSA-N
MW474.62 g/mol
LogP2.59
Rot. Bonds6

About 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 112839735) has the molecular formula C26H39FN4O3 and a molecular weight of 474.62 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID112839735
Molecular FormulaC26H39FN4O3
Molecular Weight474.62 g/mol
Exact Mass474.30
IUPAC Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(F)cc1CN1CCN(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)CC1
InChIInChI=1S/C26H39FN4O3/c1-34-24-7-6-23(27)18-22(24)19-28-14-16-29(17-15-28)20-25(32)30-12-8-21(9-13-30)26(33)31-10-4-2-3-5-11-31/h6-7,18,21H,2-5,8-17,19-20H2,1H3
InChIKeyQZZVYNPURBRVNE-UHFFFAOYSA-N
XLogP2.59
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110806569
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 8530548
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
1-[4-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55853822
[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 2187036
2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599796
cyclopentyl-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23910095
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 119833150
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 110800516

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 112839735) is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone is COc1ccc(F)cc1CN1CCN(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)CC1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is QZZVYNPURBRVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN4O3/c1-34-24-7-6-23(27)18-22(24)19-28-14-16-29(17-15-28)20-25(32)30-12-8-21(9-13-30)26(33)31-10-4-2-3-5-11-31/h6-7,18,21H,2-5,8-17,19-20H2,1H3.
What are the key properties of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 474.62 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112839735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).