13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C18H17NO — CID 142278226

IUPAC13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1ccc2c(c1)C(C1(C)CO1)=Cc1cccnc1C2
InChIInChI=1S/C18H17NO/c1-12-5-6-13-10-17-14(4-3-7-19-17)9-16(15(13)8-12)18(2)11-20-18/h3-9H,10-11H2,1-2H3
InChIKeyISPNRTQZOMTSJA-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.62
Rot. Bonds1

About 13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 142278226) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID142278226
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1ccc2c(c1)C(C1(C)CO1)=Cc1cccnc1C2
InChIInChI=1S/C18H17NO/c1-12-5-6-13-10-17-14(4-3-7-19-17)9-16(15(13)8-12)18(2)11-20-18/h3-9H,10-11H2,1-2H3
InChIKeyISPNRTQZOMTSJA-UHFFFAOYSA-N
XLogP3.62
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 142278226) is 13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cc1ccc2c(c1)C(C1(C)CO1)=Cc1cccnc1C2.
What is the InChIKey of 13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is ISPNRTQZOMTSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c1-12-5-6-13-10-17-14(4-3-7-19-17)9-16(15(13)8-12)18(2)11-20-18/h3-9H,10-11H2,1-2H3.
What are the key properties of 13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 263.34 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-10-(2-methyloxiran-2-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 142278226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).