1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

C21H30FN3O2 — CID 78850596

IUPAC1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCCC1CCCCN1C(=O)CN1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H30FN3O2/c1-2-19-9-3-4-12-25(19)20(26)16-23-10-6-11-24(14-13-23)21(27)17-7-5-8-18(22)15-17/h5,7-8,15,19H,2-4,6,9-14,16H2,1H3
InChIKeyLKICAVWHRKFAQW-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.76
Rot. Bonds4

About 1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 78850596) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID78850596
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCCC1CCCCN1C(=O)CN1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H30FN3O2/c1-2-19-9-3-4-12-25(19)20(26)16-23-10-6-11-24(14-13-23)21(27)17-7-5-8-18(22)15-17/h5,7-8,15,19H,2-4,6,9-14,16H2,1H3
InChIKeyLKICAVWHRKFAQW-UHFFFAOYSA-N
XLogP2.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55544127
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015598
N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide
CID 78898190
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 78850554
2-(4-acetylpiperazin-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 108996084
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55648630
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661
[4-(cyclohexylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 47025111
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8796602
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 78850596) is 1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is CCC1CCCCN1C(=O)CN1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is LKICAVWHRKFAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-2-19-9-3-4-12-25(19)20(26)16-23-10-6-11-24(14-13-23)21(27)17-7-5-8-18(22)15-17/h5,7-8,15,19H,2-4,6,9-14,16H2,1H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 375.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 78850596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).