N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine

C34H38N4O — CID 91120882

About N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine

N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine (PubChem CID 91120882) has the molecular formula C34H38N4O and a molecular weight of 518.71 g/mol. Its IUPAC name is N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine.

Molecular Properties

• Compound Name: N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine
• PubChem CID: 91120882
• Molecular Formula: C34H38N4O
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.30
• IUPAC Name: N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine
• SMILES: CCC/C(C)=N/c1cc(-c2ccc3c(c2)CN(c2ncnc(C)c2C(C)c2ccccc2)CCO3)ccc1C
• InChI: InChI=1S/C34H38N4O/c1-6-10-24(3)37-31-20-29(14-13-23(31)2)28-15-16-32-30(19-28)21-38(17-18-39-32)34-33(26(5)35-22-36-34)25(4)27-11-8-7-9-12-27/h7-9,11-16,19-20,22,25H,6,10,17-18,21H2,1-5H3/b37-24+
• InChIKey: ATJSXLLPHHLXBT-HWLOXFRGSA-N
• XLogP: 8.20
• TPSA: 50.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine?

The IUPAC name of N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine (CID 91120882) is N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine.

What is the SMILES notation for N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine?

The canonical SMILES for N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine is CCC/C(C)=N/c1cc(-c2ccc3c(c2)CN(c2ncnc(C)c2C(C)c2ccccc2)CCO3)ccc1C.

What is the InChIKey of N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine?

The InChIKey is ATJSXLLPHHLXBT-HWLOXFRGSA-N. The full InChI is InChI=1S/C34H38N4O/c1-6-10-24(3)37-31-20-29(14-13-23(31)2)28-15-16-32-30(19-28)21-38(17-18-39-32)34-33(26(5)35-22-36-34)25(4)27-11-8-7-9-12-27/h7-9,11-16,19-20,22,25H,6,10,17-18,21H2,1-5H3/b37-24+.

What are the key properties of N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine?

N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine has a molecular weight of 518.71 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine is sourced from PubChem (CID 91120882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).