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

C25H26N4O3 — CID 134807995

IUPAC6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCCOc1ccccc1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C25H26N4O3/c30-24(27-12-15-31-20-4-2-1-3-5-20)25-28-22-9-13-29(14-10-23(22)32-25)17-18-6-7-21-19(16-18)8-11-26-21/h1-8,11,16,26H,9-10,12-15,17H2,(H,27,30)
InChIKeyXJUKSDGLDRHXPE-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.57
Rot. Bonds7

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

6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807995) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807995
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCCOc1ccccc1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C25H26N4O3/c30-24(27-12-15-31-20-4-2-1-3-5-20)25-28-22-9-13-29(14-10-23(22)32-25)17-18-6-7-21-19(16-18)8-11-26-21/h1-8,11,16,26H,9-10,12-15,17H2,(H,27,30)
InChIKeyXJUKSDGLDRHXPE-UHFFFAOYSA-N
XLogP3.57
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
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-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807995) is 6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCCOc1ccccc1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2.
What is the InChIKey of 6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is XJUKSDGLDRHXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-24(27-12-15-31-20-4-2-1-3-5-20)25-28-22-9-13-29(14-10-23(22)32-25)17-18-6-7-21-19(16-18)8-11-26-21/h1-8,11,16,26H,9-10,12-15,17H2,(H,27,30).
What are the key properties of 6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-5-ylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).