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

C22H19N3 — CID 58377469

IUPAC4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene
SMILESC=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2C1=NC=CC1
InChIInChI=1S/C22H19N3/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/h2-10,12,18,21,24H,1,11,13H2
InChIKeyLHJYPIPZIZOPCU-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.28
Rot. Bonds2

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

4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene (PubChem CID 58377469) has the molecular formula C22H19N3 and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene.

Molecular Properties

Compound Name4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene
PubChem CID58377469
Molecular FormulaC22H19N3
Molecular Weight325.42 g/mol
Exact Mass325.16
IUPAC Name4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene
SMILESC=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2C1=NC=CC1
InChIInChI=1S/C22H19N3/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/h2-10,12,18,21,24H,1,11,13H2
InChIKeyLHJYPIPZIZOPCU-UHFFFAOYSA-N
XLogP4.28
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.28
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-1,5,7,9(13)-tetraene?
The IUPAC name of 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene (CID 58377469) is 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene.
What is the SMILES notation for 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene?
The canonical SMILES for 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene is C=C1NN=C2c3c(cccc31)CC(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-1,5,7,9(13)-tetraene?
The InChIKey is LHJYPIPZIZOPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3/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/h2-10,12,18,21,24H,1,11,13H2.
What are the key properties of 4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene?
4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene has a molecular weight of 325.42 g/mol, XLogP of 4.28, 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-1,5,7,9(13)-tetraene is sourced from PubChem (CID 58377469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).