3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide

C14H15N2OP — CID 3663884

IUPAC3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide
SMILESO=P1(c2ccccc2)CNc2ccccc2NC1
InChIInChI=1S/C14H15N2OP/c17-18(12-6-2-1-3-7-12)10-15-13-8-4-5-9-14(13)16-11-18/h1-9,15-16H,10-11H2
InChIKeyUWWHQHSYFHVAIW-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.13
Rot. Bonds1

About 3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide

3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide (PubChem CID 3663884) has the molecular formula C14H15N2OP and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide.

Molecular Properties

Compound Name3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide
PubChem CID3663884
Molecular FormulaC14H15N2OP
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide
SMILESO=P1(c2ccccc2)CNc2ccccc2NC1
InChIInChI=1S/C14H15N2OP/c17-18(12-6-2-1-3-7-12)10-15-13-8-4-5-9-14(13)16-11-18/h1-9,15-16H,10-11H2
InChIKeyUWWHQHSYFHVAIW-UHFFFAOYSA-N
XLogP3.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-1,5,3λ5-benzodiazaphosphepine 3-oxide?
The IUPAC name of 3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide (CID 3663884) is 3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide.
What is the SMILES notation for 3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide?
The canonical SMILES for 3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide is O=P1(c2ccccc2)CNc2ccccc2NC1.
What is the InChIKey of 3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide?
The InChIKey is UWWHQHSYFHVAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2OP/c17-18(12-6-2-1-3-7-12)10-15-13-8-4-5-9-14(13)16-11-18/h1-9,15-16H,10-11H2.
What are the key properties of 3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide?
3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide has a molecular weight of 258.26 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide is sourced from PubChem (CID 3663884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).