(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

C19H17BrF2N2O2 — CID 78850149

IUPAC(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C19H17BrF2N2O2/c20-13-6-7-15(17(22)12-13)19(26)24-9-3-8-23(10-11-24)18(25)14-4-1-2-5-16(14)21/h1-2,4-7,12H,3,8-11H2
InChIKeyXFSSXYOKEOYFCK-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.72
Rot. Bonds2

About (4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 78850149) has the molecular formula C19H17BrF2N2O2 and a molecular weight of 423.26 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID78850149
Molecular FormulaC19H17BrF2N2O2
Molecular Weight423.26 g/mol
Exact Mass422.04
IUPAC Name(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C19H17BrF2N2O2/c20-13-6-7-15(17(22)12-13)19(26)24-9-3-8-23(10-11-24)18(25)14-4-1-2-5-16(14)21/h1-2,4-7,12H,3,8-11H2
InChIKeyXFSSXYOKEOYFCK-UHFFFAOYSA-N
XLogP3.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
4-bromo-2-fluoro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 134012574
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
[4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78849945
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 78849819
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 78850149) is (4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1F)N1CCCN(C(=O)c2ccc(Br)cc2F)CC1.
What is the InChIKey of (4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is XFSSXYOKEOYFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N2O2/c20-13-6-7-15(17(22)12-13)19(26)24-9-3-8-23(10-11-24)18(25)14-4-1-2-5-16(14)21/h1-2,4-7,12H,3,8-11H2.
What are the key properties of (4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 423.26 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78850149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).