2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine

C21H24NO3P — CID 135010535

IUPAC2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine
SMILESC=CC1=CCN(Cc2ccccc2)C(P(=O)(OC)OC)c2ccccc21
InChIInChI=1S/C21H24NO3P/c1-4-18-14-15-22(16-17-10-6-5-7-11-17)21(26(23,24-2)25-3)20-13-9-8-12-19(18)20/h4-14,21H,1,15-16H2,2-3H3
InChIKeyCASCRZIBQWIESE-UHFFFAOYSA-N
MW369.40 g/mol
LogP5.26
Rot. Bonds6

About 2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine

2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine (PubChem CID 135010535) has the molecular formula C21H24NO3P and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine.

Molecular Properties

Compound Name2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine
PubChem CID135010535
Molecular FormulaC21H24NO3P
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine
SMILESC=CC1=CCN(Cc2ccccc2)C(P(=O)(OC)OC)c2ccccc21
InChIInChI=1S/C21H24NO3P/c1-4-18-14-15-22(16-17-10-6-5-7-11-17)21(26(23,24-2)25-3)20-13-9-8-12-19(18)20/h4-14,21H,1,15-16H2,2-3H3
InChIKeyCASCRZIBQWIESE-UHFFFAOYSA-N
XLogP5.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.40
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine?
The IUPAC name of 2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine (CID 135010535) is 2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine.
What is the SMILES notation for 2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine?
The canonical SMILES for 2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine is C=CC1=CCN(Cc2ccccc2)C(P(=O)(OC)OC)c2ccccc21.
What is the InChIKey of 2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine?
The InChIKey is CASCRZIBQWIESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO3P/c1-4-18-14-15-22(16-17-10-6-5-7-11-17)21(26(23,24-2)25-3)20-13-9-8-12-19(18)20/h4-14,21H,1,15-16H2,2-3H3.
What are the key properties of 2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine?
2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine has a molecular weight of 369.40 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-dimethoxyphosphoryl-5-ethenyl-1,3-dihydro-2-benzazepine is sourced from PubChem (CID 135010535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).