14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one

C15H11N3O — CID 135988232

IUPAC14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one
SMILESCc1[nH]nc2c1c(=O)[nH]c1cc3ccccc3cc12
InChIInChI=1S/C15H11N3O/c1-8-13-14(18-17-8)11-6-9-4-2-3-5-10(9)7-12(11)16-15(13)19/h2-7H,1H3,(H,16,19)(H,17,18)
InChIKeyURVQYHFWSXVWGH-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.87
Rot. Bonds

About 14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one

14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one (PubChem CID 135988232) has the molecular formula C15H11N3O and a molecular weight of 249.27 g/mol. Its IUPAC name is 14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one.

Molecular Properties

Compound Name14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one
PubChem CID135988232
Molecular FormulaC15H11N3O
Molecular Weight249.27 g/mol
Exact Mass249.09
IUPAC Name14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one
SMILESCc1[nH]nc2c1c(=O)[nH]c1cc3ccccc3cc12
InChIInChI=1S/C15H11N3O/c1-8-13-14(18-17-8)11-6-9-4-2-3-5-10(9)7-12(11)16-15(13)19/h2-7H,1H3,(H,16,19)(H,17,18)
InChIKeyURVQYHFWSXVWGH-UHFFFAOYSA-N
XLogP2.87
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one?
The IUPAC name of 14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one (CID 135988232) is 14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one.
What is the SMILES notation for 14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one?
The canonical SMILES for 14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one is Cc1[nH]nc2c1c(=O)[nH]c1cc3ccccc3cc12.
What is the InChIKey of 14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one?
The InChIKey is URVQYHFWSXVWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O/c1-8-13-14(18-17-8)11-6-9-4-2-3-5-10(9)7-12(11)16-15(13)19/h2-7H,1H3,(H,16,19)(H,17,18).
What are the key properties of 14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one?
14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one has a molecular weight of 249.27 g/mol, XLogP of 2.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11,14-heptaen-16-one is sourced from PubChem (CID 135988232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).