10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine

C20H21N3O3 — CID 91787855

IUPAC10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
SMILESCOc1cccc2c1OCCCN(Cc1nnc(-c3ccccc3)o1)C2
InChIInChI=1S/C20H21N3O3/c1-24-17-10-5-9-16-13-23(11-6-12-25-19(16)17)14-18-21-22-20(26-18)15-7-3-2-4-8-15/h2-5,7-10H,6,11-14H2,1H3
InChIKeyXHKJHZMYGYRCRP-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.53
Rot. Bonds4

About 10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine

10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine (PubChem CID 91787855) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine.

Molecular Properties

Compound Name10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
PubChem CID91787855
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
SMILESCOc1cccc2c1OCCCN(Cc1nnc(-c3ccccc3)o1)C2
InChIInChI=1S/C20H21N3O3/c1-24-17-10-5-9-16-13-23(11-6-12-25-19(16)17)14-18-21-22-20(26-18)15-7-3-2-4-8-15/h2-5,7-10H,6,11-14H2,1H3
InChIKeyXHKJHZMYGYRCRP-UHFFFAOYSA-N
XLogP3.53
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine 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 10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The IUPAC name of 10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine (CID 91787855) is 10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine.
What is the SMILES notation for 10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The canonical SMILES for 10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine is COc1cccc2c1OCCCN(Cc1nnc(-c3ccccc3)o1)C2.
What is the InChIKey of 10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The InChIKey is XHKJHZMYGYRCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-24-17-10-5-9-16-13-23(11-6-12-25-19(16)17)14-18-21-22-20(26-18)15-7-3-2-4-8-15/h2-5,7-10H,6,11-14H2,1H3.
What are the key properties of 10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine has a molecular weight of 351.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine is sourced from PubChem (CID 91787855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).