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

C23H23F2N3O3 — CID 134806925

IUPAC6-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCCOc1ccccc1)c1nc2c(o1)CCN(Cc1c(F)cccc1F)CC2
InChIInChI=1S/C23H23F2N3O3/c24-18-7-4-8-19(25)17(18)15-28-12-9-20-21(10-13-28)31-23(27-20)22(29)26-11-14-30-16-5-2-1-3-6-16/h1-8H,9-15H2,(H,26,29)
InChIKeyHRVKYJQJCTXULK-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.36
Rot. Bonds7

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

6-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806925) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 6-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134806925
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name6-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCCOc1ccccc1)c1nc2c(o1)CCN(Cc1c(F)cccc1F)CC2
InChIInChI=1S/C23H23F2N3O3/c24-18-7-4-8-19(25)17(18)15-28-12-9-20-21(10-13-28)31-23(27-20)22(29)26-11-14-30-16-5-2-1-3-6-16/h1-8H,9-15H2,(H,26,29)
InChIKeyHRVKYJQJCTXULK-UHFFFAOYSA-N
XLogP3.36
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.36
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-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806925) is 6-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(2,6-difluorophenyl)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(Cc1c(F)cccc1F)CC2.
What is the InChIKey of 6-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is HRVKYJQJCTXULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c24-18-7-4-8-19(25)17(18)15-28-12-9-20-21(10-13-28)31-23(27-20)22(29)26-11-14-30-16-5-2-1-3-6-16/h1-8H,9-15H2,(H,26,29).
What are the key properties of 6-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).