9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide

C38H42N4O3 — CID 157266926

IUPAC9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)C(c1ccccc1)OCCN(C)C2.[C-]#[N+]c1ccc2c(c1)C(c1ccccc1)OCCN(C)C2
InChIInChI=1S/C20H24N2O2.C18H18N2O/c1-15(23)21-13-16-8-9-18-14-22(2)10-11-24-20(19(18)12-16)17-6-4-3-5-7-17;1-19-16-9-8-15-13-20(2)10-11-21-18(17(15)12-16)14-6-4-3-5-7-14/h3-9,12,20H,10-11,13-14H2,1-2H3,(H,21,23);3-9,12,18H,10-11,13H2,2H3
InChIKeyAYCFUBMCCYQUTE-UHFFFAOYSA-N
MW602.78 g/mol
LogP6.66
Rot. Bonds4

About 9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide

9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide (PubChem CID 157266926) has the molecular formula C38H42N4O3 and a molecular weight of 602.78 g/mol. Its IUPAC name is 9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide.

Molecular Properties

Compound Name9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide
PubChem CID157266926
Molecular FormulaC38H42N4O3
Molecular Weight602.78 g/mol
Exact Mass602.33
IUPAC Name9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)C(c1ccccc1)OCCN(C)C2.[C-]#[N+]c1ccc2c(c1)C(c1ccccc1)OCCN(C)C2
InChIInChI=1S/C20H24N2O2.C18H18N2O/c1-15(23)21-13-16-8-9-18-14-22(2)10-11-24-20(19(18)12-16)17-6-4-3-5-7-17;1-19-16-9-8-15-13-20(2)10-11-21-18(17(15)12-16)14-6-4-3-5-7-14/h3-9,12,20H,10-11,13-14H2,1-2H3,(H,21,23);3-9,12,18H,10-11,13H2,2H3
InChIKeyAYCFUBMCCYQUTE-UHFFFAOYSA-N
XLogP6.66
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide 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 9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide?
The IUPAC name of 9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide (CID 157266926) is 9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide.
What is the SMILES notation for 9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide?
The canonical SMILES for 9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide is CC(=O)NCc1ccc2c(c1)C(c1ccccc1)OCCN(C)C2.[C-]#[N+]c1ccc2c(c1)C(c1ccccc1)OCCN(C)C2.
What is the InChIKey of 9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide?
The InChIKey is AYCFUBMCCYQUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C18H18N2O/c1-15(23)21-13-16-8-9-18-14-22(2)10-11-24-20(19(18)12-16)17-6-4-3-5-7-17;1-19-16-9-8-15-13-20(2)10-11-21-18(17(15)12-16)14-6-4-3-5-7-14/h3-9,12,20H,10-11,13-14H2,1-2H3,(H,21,23);3-9,12,18H,10-11,13H2,2H3.
What are the key properties of 9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide?
9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide has a molecular weight of 602.78 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide is sourced from PubChem (CID 157266926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).