(1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one

C29H19NO3 — CID 139065746

IUPAC(1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one
SMILESO=C1c2ccccc2-c2ccccc2[C@@]12O[C@]1(c3ccccc3)OC(c3ccccc3)=N[C@@H]12
InChIInChI=1S/C29H19NO3/c31-25-23-17-8-7-15-21(23)22-16-9-10-18-24(22)28(25)27-29(33-28,20-13-5-2-6-14-20)32-26(30-27)19-11-3-1-4-12-19/h1-18,27H/t27-,28-,29+/m1/s1
InChIKeyQSTBSOKKIULAJG-NLDZOOGBSA-N
MW429.48 g/mol
LogP5.47
Rot. Bonds2

About (1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one

(1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one (PubChem CID 139065746) has the molecular formula C29H19NO3 and a molecular weight of 429.48 g/mol. Its IUPAC name is (1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one.

Molecular Properties

Compound Name(1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one
PubChem CID139065746
Molecular FormulaC29H19NO3
Molecular Weight429.48 g/mol
Exact Mass429.14
IUPAC Name(1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one
SMILESO=C1c2ccccc2-c2ccccc2[C@@]12O[C@]1(c3ccccc3)OC(c3ccccc3)=N[C@@H]12
InChIInChI=1S/C29H19NO3/c31-25-23-17-8-7-15-21(23)22-16-9-10-18-24(22)28(25)27-29(33-28,20-13-5-2-6-14-20)32-26(30-27)19-11-3-1-4-12-19/h1-18,27H/t27-,28-,29+/m1/s1
InChIKeyQSTBSOKKIULAJG-NLDZOOGBSA-N
XLogP5.47
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one?
The IUPAC name of (1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one (CID 139065746) is (1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one.
What is the SMILES notation for (1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one?
The canonical SMILES for (1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one is O=C1c2ccccc2-c2ccccc2[C@@]12O[C@]1(c3ccccc3)OC(c3ccccc3)=N[C@@H]12.
What is the InChIKey of (1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one?
The InChIKey is QSTBSOKKIULAJG-NLDZOOGBSA-N. The full InChI is InChI=1S/C29H19NO3/c31-25-23-17-8-7-15-21(23)22-16-9-10-18-24(22)28(25)27-29(33-28,20-13-5-2-6-14-20)32-26(30-27)19-11-3-1-4-12-19/h1-18,27H/t27-,28-,29+/m1/s1.
What are the key properties of (1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one?
(1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one has a molecular weight of 429.48 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-3,5-diphenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,10'-phenanthrene]-9'-one is sourced from PubChem (CID 139065746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).