9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine

C22H24N2O2 — CID 68840094

IUPAC9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
SMILESCc1noc(C)c1-c1ccc2c(c1)N(c1ccccc1)CCOC(C)C2
InChIInChI=1S/C22H24N2O2/c1-15-13-18-9-10-19(22-16(2)23-26-17(22)3)14-21(18)24(11-12-25-15)20-7-5-4-6-8-20/h4-10,14-15H,11-13H2,1-3H3
InChIKeyBBOVWHBEZONIRG-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.06
Rot. Bonds2

About 9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine

9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine (PubChem CID 68840094) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine.

Molecular Properties

Compound Name9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
PubChem CID68840094
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
SMILESCc1noc(C)c1-c1ccc2c(c1)N(c1ccccc1)CCOC(C)C2
InChIInChI=1S/C22H24N2O2/c1-15-13-18-9-10-19(22-16(2)23-26-17(22)3)14-21(18)24(11-12-25-15)20-7-5-4-6-8-20/h4-10,14-15H,11-13H2,1-3H3
InChIKeyBBOVWHBEZONIRG-UHFFFAOYSA-N
XLogP5.06
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The IUPAC name of 9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine (CID 68840094) is 9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine.
What is the SMILES notation for 9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The canonical SMILES for 9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine is Cc1noc(C)c1-c1ccc2c(c1)N(c1ccccc1)CCOC(C)C2.
What is the InChIKey of 9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
The InChIKey is BBOVWHBEZONIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-15-13-18-9-10-19(22-16(2)23-26-17(22)3)14-21(18)24(11-12-25-15)20-7-5-4-6-8-20/h4-10,14-15H,11-13H2,1-3H3.
What are the key properties of 9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine?
9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine has a molecular weight of 348.45 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine is sourced from PubChem (CID 68840094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).