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

C27H26N2O4 — CID 108543481

IUPAC[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C27H26N2O4/c1-20(30)33-25-10-5-9-24(19-25)27(32)29-16-6-15-28(17-18-29)26(31)23-13-11-22(12-14-23)21-7-3-2-4-8-21/h2-5,7-14,19H,6,15-18H2,1H3
InChIKeyZMCOQMGRNDBQOP-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.27
Rot. Bonds4

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

[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (PubChem CID 108543481) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is [3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
PubChem CID108543481
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C27H26N2O4/c1-20(30)33-25-10-5-9-24(19-25)27(32)29-16-6-15-28(17-18-29)26(31)23-13-11-22(12-14-23)21-7-3-2-4-8-21/h2-5,7-14,19H,6,15-18H2,1H3
InChIKeyZMCOQMGRNDBQOP-UHFFFAOYSA-N
XLogP4.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.27
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-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-[(4-phenylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108549433
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543486
[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926851
[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543533

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (CID 108543481) is [3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1.
What is the InChIKey of [3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The InChIKey is ZMCOQMGRNDBQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-20(30)33-25-10-5-9-24(19-25)27(32)29-16-6-15-28(17-18-29)26(31)23-13-11-22(12-14-23)21-7-3-2-4-8-21/h2-5,7-14,19H,6,15-18H2,1H3.
What are the key properties of [3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate has a molecular weight of 442.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108543481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).