(1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene

C18H18NOP — CID 98117059

IUPAC(1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene
SMILESO=P(c1ccccc1)(c1ccccc1)N1[C@@H]2CC=CC[C@H]21
InChIInChI=1S/C18H18NOP/c20-21(15-9-3-1-4-10-15,16-11-5-2-6-12-16)19-17-13-7-8-14-18(17)19/h1-12,17-18H,13-14H2/t17-,18-/m1/s1
InChIKeyZIWDCXWGUHABIE-QZTJIDSGSA-N
MW295.32 g/mol
LogP3.32
Rot. Bonds3

About (1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene

(1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene (PubChem CID 98117059) has the molecular formula C18H18NOP and a molecular weight of 295.32 g/mol. Its IUPAC name is (1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene
PubChem CID98117059
Molecular FormulaC18H18NOP
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name(1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene
SMILESO=P(c1ccccc1)(c1ccccc1)N1[C@@H]2CC=CC[C@H]21
InChIInChI=1S/C18H18NOP/c20-21(15-9-3-1-4-10-15,16-11-5-2-6-12-16)19-17-13-7-8-14-18(17)19/h1-12,17-18H,13-14H2/t17-,18-/m1/s1
InChIKeyZIWDCXWGUHABIE-QZTJIDSGSA-N
XLogP3.32
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene?
The IUPAC name of (1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene (CID 98117059) is (1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene is O=P(c1ccccc1)(c1ccccc1)N1[C@@H]2CC=CC[C@H]21.
What is the InChIKey of (1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene?
The InChIKey is ZIWDCXWGUHABIE-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H18NOP/c20-21(15-9-3-1-4-10-15,16-11-5-2-6-12-16)19-17-13-7-8-14-18(17)19/h1-12,17-18H,13-14H2/t17-,18-/m1/s1.
What are the key properties of (1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene?
(1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene has a molecular weight of 295.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-7-diphenylphosphoryl-7-azabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 98117059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).