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

C23H23N5O2 — CID 134805216

IUPAC6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1ccncc1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C23H23N5O2/c29-22(26-14-16-3-8-24-9-4-16)23-27-20-6-11-28(12-7-21(20)30-23)15-17-1-2-19-18(13-17)5-10-25-19/h1-5,8-10,13,25H,6-7,11-12,14-15H2,(H,26,29)
InChIKeyCBZUJFAEUNJXAD-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.08
Rot. Bonds5

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

6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134805216) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134805216
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1ccncc1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C23H23N5O2/c29-22(26-14-16-3-8-24-9-4-16)23-27-20-6-11-28(12-7-21(20)30-23)15-17-1-2-19-18(13-17)5-10-25-19/h1-5,8-10,13,25H,6-7,11-12,14-15H2,(H,26,29)
InChIKeyCBZUJFAEUNJXAD-UHFFFAOYSA-N
XLogP3.08
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134805216) is 6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCc1ccncc1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2.
What is the InChIKey of 6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is CBZUJFAEUNJXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c29-22(26-14-16-3-8-24-9-4-16)23-27-20-6-11-28(12-7-21(20)30-23)15-17-1-2-19-18(13-17)5-10-25-19/h1-5,8-10,13,25H,6-7,11-12,14-15H2,(H,26,29).
What are the key properties of 6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-(1H-indol-5-ylmethyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.08, 5 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-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134805216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).