3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole

C18H16N6O — CID 46882463

IUPAC3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole
SMILESCc1cc(Cc2nc3n(n2)Cc2c(C)ncn2-c2ccccc2-3)on1
InChIInChI=1S/C18H16N6O/c1-11-7-13(25-22-11)8-17-20-18-14-5-3-4-6-15(14)23-10-19-12(2)16(23)9-24(18)21-17/h3-7,10H,8-9H2,1-2H3
InChIKeyLJFDWOOLSVVMQI-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.69
Rot. Bonds2

About 3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole

3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole (PubChem CID 46882463) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole
PubChem CID46882463
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole
SMILESCc1cc(Cc2nc3n(n2)Cc2c(C)ncn2-c2ccccc2-3)on1
InChIInChI=1S/C18H16N6O/c1-11-7-13(25-22-11)8-17-20-18-14-5-3-4-6-15(14)23-10-19-12(2)16(23)9-24(18)21-17/h3-7,10H,8-9H2,1-2H3
InChIKeyLJFDWOOLSVVMQI-UHFFFAOYSA-N
XLogP2.69
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole (CID 46882463) is 3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole is Cc1cc(Cc2nc3n(n2)Cc2c(C)ncn2-c2ccccc2-3)on1.
What is the InChIKey of 3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole?
The InChIKey is LJFDWOOLSVVMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-11-7-13(25-22-11)8-17-20-18-14-5-3-4-6-15(14)23-10-19-12(2)16(23)9-24(18)21-17/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole?
3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole has a molecular weight of 332.37 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-10-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 46882463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).