1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one

C15H18BrFN2O2 — CID 103706987

IUPAC1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H18BrFN2O2/c1-2-14(20)18-6-3-7-19(9-8-18)15(21)11-4-5-13(17)12(16)10-11/h4-5,10H,2-3,6-9H2,1H3
InChIKeyYBMXUAWHWVCFRV-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.67
Rot. Bonds2

About 1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 103706987) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID103706987
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H18BrFN2O2/c1-2-14(20)18-6-3-7-19(9-8-18)15(21)11-4-5-13(17)12(16)10-11/h4-5,10H,2-3,6-9H2,1H3
InChIKeyYBMXUAWHWVCFRV-UHFFFAOYSA-N
XLogP2.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 67385652
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 103707510
[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 103706428
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442549
4-(3-bromo-4-fluorobenzoyl)piperazine-1-sulfonamide
CID 103707230
(3-bromo-4-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103707270
2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
CID 108545909
(3-bromo-4-fluorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647709

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 103706987) is 1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is YBMXUAWHWVCFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-2-14(20)18-6-3-7-19(9-8-18)15(21)11-4-5-13(17)12(16)10-11/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 357.22 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 103706987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).