[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate

C21H21BrN2O4 — CID 108543489

IUPAC[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3Br)CC2)c1
InChIInChI=1S/C21H21BrN2O4/c1-15(25)28-17-7-4-6-16(14-17)20(26)23-10-5-11-24(13-12-23)21(27)18-8-2-3-9-19(18)22/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyAEJSPCNQOACGHN-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.36
Rot. Bonds3

About [3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate

[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (PubChem CID 108543489) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is [3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
PubChem CID108543489
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3Br)CC2)c1
InChIInChI=1S/C21H21BrN2O4/c1-15(25)28-17-7-4-6-16(14-17)20(26)23-10-5-11-24(13-12-23)21(27)18-8-2-3-9-19(18)22/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyAEJSPCNQOACGHN-UHFFFAOYSA-N
XLogP3.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543533
[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108926732
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926757
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38460982
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926769
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (CID 108543489) is [3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3Br)CC2)c1.
What is the InChIKey of [3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The InChIKey is AEJSPCNQOACGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-15(25)28-17-7-4-6-16(14-17)20(26)23-10-5-11-24(13-12-23)21(27)18-8-2-3-9-19(18)22/h2-4,6-9,14H,5,10-13H2,1H3.
What are the key properties of [3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate has a molecular weight of 445.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108543489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).