[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

C22H23BrN2O5 — CID 108929646

IUPAC[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H23BrN2O5/c1-2-29-22(28)30-19-10-6-17(7-11-19)21(27)25-13-3-12-24(14-15-25)20(26)16-4-8-18(23)9-5-16/h4-11H,2-3,12-15H2,1H3
InChIKeyLJIDCBUIZIKWBX-UHFFFAOYSA-N
MW475.34 g/mol
LogP3.97
Rot. Bonds4

About [4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108929646) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is [4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108929646
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H23BrN2O5/c1-2-29-22(28)30-19-10-6-17(7-11-19)21(27)25-13-3-12-24(14-15-25)20(26)16-4-8-18(23)9-5-16/h4-11H,2-3,12-15H2,1H3
InChIKeyLJIDCBUIZIKWBX-UHFFFAOYSA-N
XLogP3.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929732
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929754
ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929644
ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929757
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
[4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929657
ethyl [4-[4-(3,4,5-trimethoxybenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108929525
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (CID 108929646) is [4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of [4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is LJIDCBUIZIKWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O5/c1-2-29-22(28)30-19-10-6-17(7-11-19)21(27)25-13-3-12-24(14-15-25)20(26)16-4-8-18(23)9-5-16/h4-11H,2-3,12-15H2,1H3.
What are the key properties of [4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 475.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).