4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene

C23H21N3 — CID 58377428

IUPAC4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene
SMILESC=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2C1=NC(C)=CC1
InChIInChI=1S/C23H21N3/c1-14-11-12-20(24-14)22-19(16-7-4-3-5-8-16)13-17-9-6-10-18-15(2)25-26-23(22)21(17)18/h3-11,19,22,25H,2,12-13H2,1H3
InChIKeyOIGIMPBZDKPLGH-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.67
Rot. Bonds2

About 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene

4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene (PubChem CID 58377428) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene.

Molecular Properties

Compound Name4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene
PubChem CID58377428
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene
SMILESC=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2C1=NC(C)=CC1
InChIInChI=1S/C23H21N3/c1-14-11-12-20(24-14)22-19(16-7-4-3-5-8-16)13-17-9-6-10-18-15(2)25-26-23(22)21(17)18/h3-11,19,22,25H,2,12-13H2,1H3
InChIKeyOIGIMPBZDKPLGH-UHFFFAOYSA-N
XLogP4.67
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene?
The IUPAC name of 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene (CID 58377428) is 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene.
What is the SMILES notation for 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene?
The canonical SMILES for 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene is C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2C1=NC(C)=CC1.
What is the InChIKey of 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene?
The InChIKey is OIGIMPBZDKPLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3/c1-14-11-12-20(24-14)22-19(16-7-4-3-5-8-16)13-17-9-6-10-18-15(2)25-26-23(22)21(17)18/h3-11,19,22,25H,2,12-13H2,1H3.
What are the key properties of 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene?
4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene has a molecular weight of 339.44 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene is sourced from PubChem (CID 58377428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).