3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine

C14H15N2P — CID 2306611

IUPAC3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine
SMILESc1ccc(P2CNc3ccccc3NC2)cc1
InChIInChI=1S/C14H15N2P/c1-2-6-12(7-3-1)17-10-15-13-8-4-5-9-14(13)16-11-17/h1-9,15-16H,10-11H2
InChIKeyFLBYLAFBYGBMTE-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.25
Rot. Bonds1

About 3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine

3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine (PubChem CID 2306611) has the molecular formula C14H15N2P and a molecular weight of 242.26 g/mol. Its IUPAC name is 3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine.

Molecular Properties

Compound Name3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine
PubChem CID2306611
Molecular FormulaC14H15N2P
Molecular Weight242.26 g/mol
Exact Mass242.10
IUPAC Name3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine
SMILESc1ccc(P2CNc3ccccc3NC2)cc1
InChIInChI=1S/C14H15N2P/c1-2-6-12(7-3-1)17-10-15-13-8-4-5-9-14(13)16-11-17/h1-9,15-16H,10-11H2
InChIKeyFLBYLAFBYGBMTE-UHFFFAOYSA-N
XLogP3.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine?
The IUPAC name of 3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine (CID 2306611) is 3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine.
What is the SMILES notation for 3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine?
The canonical SMILES for 3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine is c1ccc(P2CNc3ccccc3NC2)cc1.
What is the InChIKey of 3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine?
The InChIKey is FLBYLAFBYGBMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2P/c1-2-6-12(7-3-1)17-10-15-13-8-4-5-9-14(13)16-11-17/h1-9,15-16H,10-11H2.
What are the key properties of 3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine?
3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine has a molecular weight of 242.26 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2,4,5-tetrahydro-1,5,3-benzodiazaphosphepine is sourced from PubChem (CID 2306611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).