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

C24H27N3O3 — CID 134807447

IUPAC6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1ccccc1CN1CCc2nc(C(=O)NCCOc3ccccc3)oc2CC1
InChIInChI=1S/C24H27N3O3/c1-18-7-5-6-8-19(18)17-27-14-11-21-22(12-15-27)30-24(26-21)23(28)25-13-16-29-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3,(H,25,28)
InChIKeyNWKQFICDCLADKM-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.39
Rot. Bonds7

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

6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807447) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807447
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1ccccc1CN1CCc2nc(C(=O)NCCOc3ccccc3)oc2CC1
InChIInChI=1S/C24H27N3O3/c1-18-7-5-6-8-19(18)17-27-14-11-21-22(12-15-27)30-24(26-21)23(28)25-13-16-29-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3,(H,25,28)
InChIKeyNWKQFICDCLADKM-UHFFFAOYSA-N
XLogP3.39
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.39
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-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807447) is 6-[(2-methylphenyl)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-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is Cc1ccccc1CN1CCc2nc(C(=O)NCCOc3ccccc3)oc2CC1.
What is the InChIKey of 6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is NWKQFICDCLADKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-18-7-5-6-8-19(18)17-27-14-11-21-22(12-15-27)30-24(26-21)23(28)25-13-16-29-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3,(H,25,28).
What are the key properties of 6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).