16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene

C18H17N — CID 70571169

IUPAC16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene
SMILESCC1C=C2C(=CC1)c1c[nH]cc1Cc1ccccc12
InChIInChI=1S/C18H17N/c1-12-6-7-16-17(8-12)15-5-3-2-4-13(15)9-14-10-19-11-18(14)16/h2-5,7-8,10-12,19H,6,9H2,1H3
InChIKeyNUBKBIWOSLTRNU-UHFFFAOYSA-N
MW247.34 g/mol
LogP4.43
Rot. Bonds

About 16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene

16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene (PubChem CID 70571169) has the molecular formula C18H17N and a molecular weight of 247.34 g/mol. Its IUPAC name is 16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene.

Molecular Properties

Compound Name16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene
PubChem CID70571169
Molecular FormulaC18H17N
Molecular Weight247.34 g/mol
Exact Mass247.14
IUPAC Name16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene
SMILESCC1C=C2C(=CC1)c1c[nH]cc1Cc1ccccc12
InChIInChI=1S/C18H17N/c1-12-6-7-16-17(8-12)15-5-3-2-4-13(15)9-14-10-19-11-18(14)16/h2-5,7-8,10-12,19H,6,9H2,1H3
InChIKeyNUBKBIWOSLTRNU-UHFFFAOYSA-N
XLogP4.43
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene?
The IUPAC name of 16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene (CID 70571169) is 16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene.
What is the SMILES notation for 16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene?
The canonical SMILES for 16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene is CC1C=C2C(=CC1)c1c[nH]cc1Cc1ccccc12.
What is the InChIKey of 16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene?
The InChIKey is NUBKBIWOSLTRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N/c1-12-6-7-16-17(8-12)15-5-3-2-4-13(15)9-14-10-19-11-18(14)16/h2-5,7-8,10-12,19H,6,9H2,1H3.
What are the key properties of 16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene?
16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene has a molecular weight of 247.34 g/mol, XLogP of 4.43, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-4-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2,5,8,10,12,14-heptaene is sourced from PubChem (CID 70571169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).