[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone

C20H21FN2O3 — CID 38472427

IUPAC[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H21FN2O3/c1-26-18-9-5-16(6-10-18)20(25)23-12-2-11-22(13-14-23)19(24)15-3-7-17(21)8-4-15/h3-10H,2,11-14H2,1H3
InChIKeyYRDSEYUYKDRQJQ-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.82
Rot. Bonds3

About [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone

[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 38472427) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
PubChem CID38472427
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H21FN2O3/c1-26-18-9-5-16(6-10-18)20(25)23-12-2-11-22(13-14-23)19(24)15-3-7-17(21)8-4-15/h3-10H,2,11-14H2,1H3
InChIKeyYRDSEYUYKDRQJQ-UHFFFAOYSA-N
XLogP2.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110808179
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4651067
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918263
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
(4-methoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808183
[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 110802471
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone (CID 38472427) is [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is YRDSEYUYKDRQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-26-18-9-5-16(6-10-18)20(25)23-12-2-11-22(13-14-23)19(24)15-3-7-17(21)8-4-15/h3-10H,2,11-14H2,1H3.
What are the key properties of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 356.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 38472427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).