[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone

C21H23FN2O3 — CID 110808179

IUPAC[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)c(C)c3)CC2)cc1
InChIInChI=1S/C21H23FN2O3/c1-15-14-17(6-9-19(15)22)21(26)24-11-3-10-23(12-13-24)20(25)16-4-7-18(27-2)8-5-16/h4-9,14H,3,10-13H2,1-2H3
InChIKeyRGXFPSBIWSZFCV-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.13
Rot. Bonds3

About [4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone

[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 110808179) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is [4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
PubChem CID110808179
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)c(C)c3)CC2)cc1
InChIInChI=1S/C21H23FN2O3/c1-15-14-17(6-9-19(15)22)21(26)24-11-3-10-23(12-13-24)20(25)16-4-7-18(27-2)8-5-16/h4-9,14H,3,10-13H2,1-2H3
InChIKeyRGXFPSBIWSZFCV-UHFFFAOYSA-N
XLogP3.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816500
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173
methyl 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetate
CID 63213140
(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816506
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone (CID 110808179) is [4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCN(C(=O)c3ccc(F)c(C)c3)CC2)cc1.
What is the InChIKey of [4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is RGXFPSBIWSZFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-15-14-17(6-9-19(15)22)21(26)24-11-3-10-23(12-13-24)20(25)16-4-7-18(27-2)8-5-16/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of [4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 370.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 110808179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).