1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one

C20H29FN2O3 — CID 110807635

IUPAC1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)C(CC)CC)CC2)cc1F
InChIInChI=1S/C20H29FN2O3/c1-4-15(5-2)19(24)22-10-7-11-23(13-12-22)20(25)16-8-9-18(26-6-3)17(21)14-16/h8-9,14-15H,4-7,10-13H2,1-3H3
InChIKeyDEKZXYDMLSJELE-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.34
Rot. Bonds6

About 1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one

1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one (PubChem CID 110807635) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
PubChem CID110807635
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)C(CC)CC)CC2)cc1F
InChIInChI=1S/C20H29FN2O3/c1-4-15(5-2)19(24)22-10-7-11-23(13-12-22)20(25)16-8-9-18(26-6-3)17(21)14-16/h8-9,14-15H,4-7,10-13H2,1-3H3
InChIKeyDEKZXYDMLSJELE-UHFFFAOYSA-N
XLogP3.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806481
cyclopentyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807508
(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809897
cyclobutyl-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]methanone
CID 110803776
(4-ethoxy-3-fluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110762195
2-ethyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108544146
2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545734
2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110807659
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815288
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one (CID 110807635) is 1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one is CCOc1ccc(C(=O)N2CCCN(C(=O)C(CC)CC)CC2)cc1F.
What is the InChIKey of 1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one?
The InChIKey is DEKZXYDMLSJELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-4-15(5-2)19(24)22-10-7-11-23(13-12-22)20(25)16-8-9-18(26-6-3)17(21)14-16/h8-9,14-15H,4-7,10-13H2,1-3H3.
What are the key properties of 1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one?
1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one has a molecular weight of 364.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 110807635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).