3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene

C19H13N — CID 620475

IUPAC3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene
SMILESc1ccc(C2=Nc3ccc4c5c(ccc2c35)CC4)cc1
InChIInChI=1S/C19H13N/c1-2-4-14(5-3-1)19-15-10-8-12-6-7-13-9-11-16(20-19)18(15)17(12)13/h1-5,8-11H,6-7H2
InChIKeyAXFPMVSTILMMJJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP4.42
Rot. Bonds1

About 3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene

3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene (PubChem CID 620475) has the molecular formula C19H13N and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene.

Molecular Properties

Compound Name3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene
PubChem CID620475
Molecular FormulaC19H13N
Molecular Weight255.32 g/mol
Exact Mass255.10
IUPAC Name3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene
SMILESc1ccc(C2=Nc3ccc4c5c(ccc2c35)CC4)cc1
InChIInChI=1S/C19H13N/c1-2-4-14(5-3-1)19-15-10-8-12-6-7-13-9-11-16(20-19)18(15)17(12)13/h1-5,8-11H,6-7H2
InChIKeyAXFPMVSTILMMJJ-UHFFFAOYSA-N
XLogP4.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene?
The IUPAC name of 3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene (CID 620475) is 3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene.
What is the SMILES notation for 3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene?
The canonical SMILES for 3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene is c1ccc(C2=Nc3ccc4c5c(ccc2c35)CC4)cc1.
What is the InChIKey of 3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene?
The InChIKey is AXFPMVSTILMMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N/c1-2-4-14(5-3-1)19-15-10-8-12-6-7-13-9-11-16(20-19)18(15)17(12)13/h1-5,8-11H,6-7H2.
What are the key properties of 3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene?
3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene has a molecular weight of 255.32 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-azatetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),2,4(13),5,7(14),10-hexaene is sourced from PubChem (CID 620475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).