(2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one

C29H24N2O — CID 154707272

IUPAC(2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one
SMILESO=C1Nc2ccccc2/C=C(\c2ccccc2)c2ccccc2C[C@@H](c2ccccc2)N1
InChIInChI=1S/C29H24N2O/c32-29-30-27-18-10-8-16-24(27)19-26(21-11-3-1-4-12-21)25-17-9-7-15-23(25)20-28(31-29)22-13-5-2-6-14-22/h1-19,28H,20H2,(H2,30,31,32)/b26-19+/t28-/m0/s1
InChIKeyCPLIERARXMDILQ-QWYUUOJISA-N
MW416.52 g/mol
LogP6.69
Rot. Bonds2

About (2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one

(2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one (PubChem CID 154707272) has the molecular formula C29H24N2O and a molecular weight of 416.52 g/mol. Its IUPAC name is (2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one.

Molecular Properties

Compound Name(2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one
PubChem CID154707272
Molecular FormulaC29H24N2O
Molecular Weight416.52 g/mol
Exact Mass416.19
IUPAC Name(2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one
SMILESO=C1Nc2ccccc2/C=C(\c2ccccc2)c2ccccc2C[C@@H](c2ccccc2)N1
InChIInChI=1S/C29H24N2O/c32-29-30-27-18-10-8-16-24(27)19-26(21-11-3-1-4-12-21)25-17-9-7-15-23(25)20-28(31-29)22-13-5-2-6-14-22/h1-19,28H,20H2,(H2,30,31,32)/b26-19+/t28-/m0/s1
InChIKeyCPLIERARXMDILQ-QWYUUOJISA-N
XLogP6.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one?
The IUPAC name of (2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one (CID 154707272) is (2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one.
What is the SMILES notation for (2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one?
The canonical SMILES for (2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one is O=C1Nc2ccccc2/C=C(\c2ccccc2)c2ccccc2C[C@@H](c2ccccc2)N1.
What is the InChIKey of (2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one?
The InChIKey is CPLIERARXMDILQ-QWYUUOJISA-N. The full InChI is InChI=1S/C29H24N2O/c32-29-30-27-18-10-8-16-24(27)19-26(21-11-3-1-4-12-21)25-17-9-7-15-23(25)20-28(31-29)22-13-5-2-6-14-22/h1-19,28H,20H2,(H2,30,31,32)/b26-19+/t28-/m0/s1.
What are the key properties of (2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one?
(2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one has a molecular weight of 416.52 g/mol, XLogP of 6.69, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,13S)-2,13-diphenyl-10,12-diazatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one is sourced from PubChem (CID 154707272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).