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

C22H23N3 — CID 58375471

IUPAC4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
SMILESC=C1NN=C2C3=C1CCCC3CC(c1ccccc1)C2C1=NC=CC1
InChIInChI=1S/C22H23N3/c1-14-17-10-5-9-16-13-18(15-7-3-2-4-8-15)21(19-11-6-12-23-19)22(20(16)17)25-24-14/h2-4,6-8,12,16,18,21,24H,1,5,9-11,13H2
InChIKeyOGWRSBMLBSGYDG-UHFFFAOYSA-N
MW329.45 g/mol
LogP4.72
Rot. Bonds2

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

4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene (PubChem CID 58375471) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene.

Molecular Properties

Compound Name4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
PubChem CID58375471
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
SMILESC=C1NN=C2C3=C1CCCC3CC(c1ccccc1)C2C1=NC=CC1
InChIInChI=1S/C22H23N3/c1-14-17-10-5-9-16-13-18(15-7-3-2-4-8-15)21(19-11-6-12-23-19)22(20(16)17)25-24-14/h2-4,6-8,12,16,18,21,24H,1,5,9-11,13H2
InChIKeyOGWRSBMLBSGYDG-UHFFFAOYSA-N
XLogP4.72
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
The IUPAC name of 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene (CID 58375471) is 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene.
What is the SMILES notation for 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
The canonical SMILES for 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene is C=C1NN=C2C3=C1CCCC3CC(c1ccccc1)C2C1=NC=CC1.
What is the InChIKey of 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
The InChIKey is OGWRSBMLBSGYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3/c1-14-17-10-5-9-16-13-18(15-7-3-2-4-8-15)21(19-11-6-12-23-19)22(20(16)17)25-24-14/h2-4,6-8,12,16,18,21,24H,1,5,9-11,13H2.
What are the key properties of 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene has a molecular weight of 329.45 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene is sourced from PubChem (CID 58375471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).