cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

C18H23FN2O3 — CID 110806481

IUPACcyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc1F
InChIInChI=1S/C18H23FN2O3/c1-2-24-16-7-6-14(12-15(16)19)18(23)21-9-3-8-20(10-11-21)17(22)13-4-5-13/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyIFSKMPBYPFJKAE-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.31
Rot. Bonds4

About cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110806481) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110806481
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Namecyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc1F
InChIInChI=1S/C18H23FN2O3/c1-2-24-16-7-6-14(12-15(16)19)18(23)21-9-3-8-20(10-11-21)17(22)13-4-5-13/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyIFSKMPBYPFJKAE-UHFFFAOYSA-N
XLogP2.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807508
cyclobutyl-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]methanone
CID 110803776
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
(4-ethoxy-3-fluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110762195
1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110807635
(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809897
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544633
cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070
(2,6-dimethylpiperidin-1-yl)-(4-ethoxy-3-fluorophenyl)methanone
CID 110762234

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 110806481) is cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is CCOc1ccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc1F.
What is the InChIKey of cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IFSKMPBYPFJKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-2-24-16-7-6-14(12-15(16)19)18(23)21-9-3-8-20(10-11-21)17(22)13-4-5-13/h6-7,12-13H,2-5,8-11H2,1H3.
What are the key properties of cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 334.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110806481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).