8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one

C21H17N3O — CID 10687652

IUPAC8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one
SMILESCC1Cc2c([nH]c3ccccc23)-c2ncc(-c3ccccc3)c(=O)n21
InChIInChI=1S/C21H17N3O/c1-13-11-16-15-9-5-6-10-18(15)23-19(16)20-22-12-17(21(25)24(13)20)14-7-3-2-4-8-14/h2-10,12-13,23H,11H2,1H3
InChIKeyMQXKNMSXRALBRQ-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.18
Rot. Bonds1

About 8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one

8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one (PubChem CID 10687652) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one.

Molecular Properties

Compound Name8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one
PubChem CID10687652
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one
SMILESCC1Cc2c([nH]c3ccccc23)-c2ncc(-c3ccccc3)c(=O)n21
InChIInChI=1S/C21H17N3O/c1-13-11-16-15-9-5-6-10-18(15)23-19(16)20-22-12-17(21(25)24(13)20)14-7-3-2-4-8-14/h2-10,12-13,23H,11H2,1H3
InChIKeyMQXKNMSXRALBRQ-UHFFFAOYSA-N
XLogP4.18
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one?
The IUPAC name of 8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one (CID 10687652) is 8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one.
What is the SMILES notation for 8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one?
The canonical SMILES for 8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one is CC1Cc2c([nH]c3ccccc23)-c2ncc(-c3ccccc3)c(=O)n21.
What is the InChIKey of 8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one?
The InChIKey is MQXKNMSXRALBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c1-13-11-16-15-9-5-6-10-18(15)23-19(16)20-22-12-17(21(25)24(13)20)14-7-3-2-4-8-14/h2-10,12-13,23H,11H2,1H3.
What are the key properties of 8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one?
8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one has a molecular weight of 327.39 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one is sourced from PubChem (CID 10687652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).