3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine

C41H44N2O2 — CID 129057646

About 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine

3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 129057646) has the molecular formula C41H44N2O2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 129057646
• Molecular Formula: C41H44N2O2
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.34
• IUPAC Name: 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine
• SMILES: Cc1ccc(Cc2ccc(N3COc4ccc(C5(c6ccc7c(c6)CN(C)CO7)C6CC7CC(C6)CC5C7)cc4C3)cc2)cc1
• InChI: InChI=1S/C41H44N2O2/c1-27-3-5-28(6-4-27)15-29-7-11-38(12-8-29)43-24-33-22-35(10-14-40(33)45-26-43)41(36-17-30-16-31(19-36)20-37(41)18-30)34-9-13-39-32(21-34)23-42(2)25-44-39/h3-14,21-22,30-31,36-37H,15-20,23-26H2,1-2H3
• InChIKey: HRBUDGWPHGKZSN-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine (CID 129057646) is 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine is Cc1ccc(Cc2ccc(N3COc4ccc(C5(c6ccc7c(c6)CN(C)CO7)C6CC7CC(C6)CC5C7)cc4C3)cc2)cc1.

What is the InChIKey of 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine?

The InChIKey is HRBUDGWPHGKZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2O2/c1-27-3-5-28(6-4-27)15-29-7-11-38(12-8-29)43-24-33-22-35(10-14-40(33)45-26-43)41(36-17-30-16-31(19-36)20-37(41)18-30)34-9-13-39-32(21-34)23-42(2)25-44-39/h3-14,21-22,30-31,36-37H,15-20,23-26H2,1-2H3.

What are the key properties of 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine?

3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 596.82 g/mol, XLogP of 8.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[2-[3-[4-[(4-methylphenyl)methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2-adamantyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 129057646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).