(1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde

C25H19NO2 — CID 101494058

About (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde

(1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde (PubChem CID 101494058) has the molecular formula C25H19NO2 and a molecular weight of 365.43 g/mol. Its IUPAC name is (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde.

Molecular Properties

• Compound Name: (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde
• PubChem CID: 101494058
• Molecular Formula: C25H19NO2
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.14
• IUPAC Name: (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde
• SMILES: O=CN1[C@H](c2ccccc2)c2c(ccc3ccccc23)O[C@H]1c1ccccc1
• InChI: InChI=1S/C25H19NO2/c27-17-26-24(19-10-3-1-4-11-19)23-21-14-8-7-9-18(21)15-16-22(23)28-25(26)20-12-5-2-6-13-20/h1-17,24-25H/t24-,25+/m1/s1
• InChIKey: LMKYFZUSOQJMOX-RPBOFIJWSA-N
• XLogP: 5.48
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde?

The IUPAC name of (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde (CID 101494058) is (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde.

What is the SMILES notation for (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde?

The canonical SMILES for (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde is O=CN1[C@H](c2ccccc2)c2c(ccc3ccccc23)O[C@H]1c1ccccc1.

What is the InChIKey of (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde?

The InChIKey is LMKYFZUSOQJMOX-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H19NO2/c27-17-26-24(19-10-3-1-4-11-19)23-21-14-8-7-9-18(21)15-16-22(23)28-25(26)20-12-5-2-6-13-20/h1-17,24-25H/t24-,25+/m1/s1.

What are the key properties of (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde?

(1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde has a molecular weight of 365.43 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde is sourced from PubChem (CID 101494058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).