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

C22H25FN2O4 — CID 78849924

IUPAC2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccc(OCC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H25FN2O4/c1-2-28-17-8-10-18(11-9-17)29-16-21(26)24-12-5-13-25(15-14-24)22(27)19-6-3-4-7-20(19)23/h3-4,6-11H,2,5,12-16H2,1H3
InChIKeyQQYWVUDQPVLQRP-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.98
Rot. Bonds6

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

2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 78849924) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID78849924
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccc(OCC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H25FN2O4/c1-2-28-17-8-10-18(11-9-17)29-16-21(26)24-12-5-13-25(15-14-24)22(27)19-6-3-4-7-20(19)23/h3-4,6-11H,2,5,12-16H2,1H3
InChIKeyQQYWVUDQPVLQRP-UHFFFAOYSA-N
XLogP2.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 78898605
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072062
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 78898723
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 2878210
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
2-(4-fluorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110818136
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543721
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
2-cyclopentyloxy-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78898693

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 78849924) is 2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is CCOc1ccc(OCC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QQYWVUDQPVLQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-2-28-17-8-10-18(11-9-17)29-16-21(26)24-12-5-13-25(15-14-24)22(27)19-6-3-4-7-20(19)23/h3-4,6-11H,2,5,12-16H2,1H3.
What are the key properties of 2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 400.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 78849924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).