1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone

C21H23FN2O3 — CID 134039062

IUPAC1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccccc2OCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O3/c1-16(25)23-11-4-12-24(14-13-23)21(26)19-5-2-3-6-20(19)27-15-17-7-9-18(22)10-8-17/h2-3,5-10H,4,11-15H2,1H3
InChIKeyFHCZERCZIVYRIJ-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.10
Rot. Bonds4

About 1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 134039062) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone
PubChem CID134039062
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccccc2OCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O3/c1-16(25)23-11-4-12-24(14-13-23)21(26)19-5-2-3-6-20(19)27-15-17-7-9-18(22)10-8-17/h2-3,5-10H,4,11-15H2,1H3
InChIKeyFHCZERCZIVYRIJ-UHFFFAOYSA-N
XLogP3.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-[(4-fluorophenyl)methoxy]phenyl]methanone
CID 31307424
1,4-diazepan-1-yl-[2-[(4-fluorophenyl)methoxy]phenyl]methanone;hydrochloride
CID 119415302
2-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543175
(4-chlorophenyl)-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]methanone
CID 46550478
[2-[(4-fluorophenyl)methoxy]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878351
(4-aminopiperidin-1-yl)-[2-[(4-fluorophenyl)methoxy]phenyl]methanone;hydrochloride
CID 119373858
methyl 1-[2-[(4-fluorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51153897
[2-[(4-fluorophenyl)methoxy]phenyl]-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone
CID 112803676
[2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
CID 838528
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
[2-[(4-fluorophenyl)methoxy]phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 17477211
(3S)-1-[2-[(4-fluorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124703449

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone (CID 134039062) is 1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccccc2OCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is FHCZERCZIVYRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-16(25)23-11-4-12-24(14-13-23)21(26)19-5-2-3-6-20(19)27-15-17-7-9-18(22)10-8-17/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 370.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134039062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).