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

C23H31N3O3 — CID 134805915

IUPAC6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCCOc1ccccc1)c1nc2c(o1)CCN(CC1CCCCC1)CC2
InChIInChI=1S/C23H31N3O3/c27-22(24-13-16-28-19-9-5-2-6-10-19)23-25-20-11-14-26(15-12-21(20)29-23)17-18-7-3-1-4-8-18/h2,5-6,9-10,18H,1,3-4,7-8,11-17H2,(H,24,27)
InChIKeyFWXHAPXEYDKCGP-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.46
Rot. Bonds7

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

6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134805915) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134805915
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCCOc1ccccc1)c1nc2c(o1)CCN(CC1CCCCC1)CC2
InChIInChI=1S/C23H31N3O3/c27-22(24-13-16-28-19-9-5-2-6-10-19)23-25-20-11-14-26(15-12-21(20)29-23)17-18-7-3-1-4-8-18/h2,5-6,9-10,18H,1,3-4,7-8,11-17H2,(H,24,27)
InChIKeyFWXHAPXEYDKCGP-UHFFFAOYSA-N
XLogP3.46
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.46
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-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134805915) is 6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCCOc1ccccc1)c1nc2c(o1)CCN(CC1CCCCC1)CC2.
What is the InChIKey of 6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is FWXHAPXEYDKCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-22(24-13-16-28-19-9-5-2-6-10-19)23-25-20-11-14-26(15-12-21(20)29-23)17-18-7-3-1-4-8-18/h2,5-6,9-10,18H,1,3-4,7-8,11-17H2,(H,24,27).
What are the key properties of 6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134805915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).