1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone

C20H28FN3O3 — CID 86911352

IUPAC1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c(F)c1
InChIInChI=1S/C20H28FN3O3/c1-27-16-6-7-17(18(21)14-16)20(26)24-12-10-22(11-13-24)15-19(25)23-8-4-2-3-5-9-23/h6-7,14H,2-5,8-13,15H2,1H3
InChIKeyDJCGJZZGDMANEV-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.99
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 86911352) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone
PubChem CID86911352
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c(F)c1
InChIInChI=1S/C20H28FN3O3/c1-27-16-6-7-17(18(21)14-16)20(26)24-12-10-22(11-13-24)15-19(25)23-8-4-2-3-5-9-23/h6-7,14H,2-5,8-13,15H2,1H3
InChIKeyDJCGJZZGDMANEV-UHFFFAOYSA-N
XLogP1.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
2-[4-(2,5-dimethoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 17471888
[4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102885135
N-cyclopropyl-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]acetamide
CID 86907285
(2-fluoro-4-methoxyphenyl)-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95345550
(2-fluoro-4-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55379370
(2-fluoro-4-methoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 32966118
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543785
2-[4-(4-methoxynaphthalene-1-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 43045464
(2-fluoro-4-methoxyphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181646
(2-fluoro-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404168
(2-fluoro-4-methoxyphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392243

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone (CID 86911352) is 1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone is COc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c(F)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is DJCGJZZGDMANEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-27-16-6-7-17(18(21)14-16)20(26)24-12-10-22(11-13-24)15-19(25)23-8-4-2-3-5-9-23/h6-7,14H,2-5,8-13,15H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 377.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86911352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).