[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone

C21H23FN2O3 — CID 78850018

IUPAC[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H23FN2O3/c1-27-15-16-7-9-17(10-8-16)20(25)23-11-4-12-24(14-13-23)21(26)18-5-2-3-6-19(18)22/h2-3,5-10H,4,11-15H2,1H3
InChIKeyOOVUQOBYGYRFML-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.96
Rot. Bonds4

About [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone

[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone (PubChem CID 78850018) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
PubChem CID78850018
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H23FN2O3/c1-27-15-16-7-9-17(10-8-16)20(25)23-11-4-12-24(14-13-23)21(26)18-5-2-3-6-19(18)22/h2-3,5-10H,4,11-15H2,1H3
InChIKeyOOVUQOBYGYRFML-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 78850073
[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119282152
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 78861722
N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide
CID 78850069
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 17483441
(4-bromophenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365249
2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849849
2-(4-aminophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119710397
[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78862101
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The IUPAC name of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone (CID 78850018) is [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone is COCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The InChIKey is OOVUQOBYGYRFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-27-15-16-7-9-17(10-8-16)20(25)23-11-4-12-24(14-13-23)21(26)18-5-2-3-6-19(18)22/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone?
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone has a molecular weight of 370.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 78850018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).