6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C23H24FN3O3 — CID 134806224

IUPAC6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCCOc1ccccc1)c1nc2c(o1)CCN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C23H24FN3O3/c24-18-6-4-5-17(15-18)16-27-12-9-20-21(10-13-27)30-23(26-20)22(28)25-11-14-29-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2,(H,25,28)
InChIKeyIRTMVAMZPJSVEW-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.22
Rot. Bonds7

About 6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806224) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134806224
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCCOc1ccccc1)c1nc2c(o1)CCN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C23H24FN3O3/c24-18-6-4-5-17(15-18)16-27-12-9-20-21(10-13-27)30-23(26-20)22(28)25-11-14-29-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2,(H,25,28)
InChIKeyIRTMVAMZPJSVEW-UHFFFAOYSA-N
XLogP3.22
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806224) is 6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCCOc1ccccc1)c1nc2c(o1)CCN(Cc1cccc(F)c1)CC2.
What is the InChIKey of 6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is IRTMVAMZPJSVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-18-6-4-5-17(15-18)16-27-12-9-20-21(10-13-27)30-23(26-20)22(28)25-11-14-29-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2,(H,25,28).
What are the key properties of 6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).