[4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

C24H27BrN2O5 — CID 108929732

IUPAC[4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)CCc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C24H27BrN2O5/c1-2-31-24(30)32-21-11-7-19(8-12-21)23(29)27-15-3-14-26(16-17-27)22(28)13-6-18-4-9-20(25)10-5-18/h4-5,7-12H,2-3,6,13-17H2,1H3
InChIKeyVHZRCQOMTNLCJW-UHFFFAOYSA-N
MW503.39 g/mol
LogP4.29
Rot. Bonds6

About [4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

[4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108929732) has the molecular formula C24H27BrN2O5 and a molecular weight of 503.39 g/mol. Its IUPAC name is [4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108929732
Molecular FormulaC24H27BrN2O5
Molecular Weight503.39 g/mol
Exact Mass502.11
IUPAC Name[4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)CCc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C24H27BrN2O5/c1-2-31-24(30)32-21-11-7-19(8-12-21)23(29)27-15-3-14-26(16-17-27)22(28)13-6-18-4-9-20(25)10-5-18/h4-5,7-12H,2-3,6,13-17H2,1H3
InChIKeyVHZRCQOMTNLCJW-UHFFFAOYSA-N
XLogP4.29
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 54.29
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-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929726
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929592
[4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929571
ethyl [4-[4-[3-(2-fluorophenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929588
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929754
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108544568

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (CID 108929732) is [4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)CCc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is VHZRCQOMTNLCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O5/c1-2-31-24(30)32-21-11-7-19(8-12-21)23(29)27-15-3-14-26(16-17-27)22(28)13-6-18-4-9-20(25)10-5-18/h4-5,7-12H,2-3,6,13-17H2,1H3.
What are the key properties of [4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 503.39 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).