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

C22H23FN2O4 — CID 108926851

IUPAC[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)Cc3ccccc3F)CC2)c1
InChIInChI=1S/C22H23FN2O4/c1-16(26)29-19-8-4-7-18(14-19)22(28)25-11-5-10-24(12-13-25)21(27)15-17-6-2-3-9-20(17)23/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyBIJPNQKHSHRPML-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.67
Rot. Bonds4

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

[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate (PubChem CID 108926851) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is [3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
PubChem CID108926851
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)Cc3ccccc3F)CC2)c1
InChIInChI=1S/C22H23FN2O4/c1-16(26)29-19-8-4-7-18(14-19)22(28)25-11-5-10-24(12-13-25)21(27)15-17-6-2-3-9-20(17)23/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyBIJPNQKHSHRPML-UHFFFAOYSA-N
XLogP2.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.67
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-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926757
[3-[4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926754
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 119754874
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489
[3-[4-[[3-(2-fluorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927294

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate (CID 108926851) is [3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)Cc3ccccc3F)CC2)c1.
What is the InChIKey of [3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The InChIKey is BIJPNQKHSHRPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-16(26)29-19-8-4-7-18(14-19)22(28)25-11-5-10-24(12-13-25)21(27)15-17-6-2-3-9-20(17)23/h2-4,6-9,14H,5,10-13,15H2,1H3.
What are the key properties of [3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate has a molecular weight of 398.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).