11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one

C21H15N3O2 — CID 136644094

IUPAC11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4ccccc4c3c12
InChIInChI=1S/C21H15N3O2/c1-11-10-22-20-16(11)17-14-4-2-3-5-15(14)23-21(26)18(17)19(24-20)12-6-8-13(25)9-7-12/h2-10,25H,1H3,(H,22,24)(H,23,26)
InChIKeyJCUMVDYMSFDNDZ-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.24
Rot. Bonds1

About 11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one

11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (PubChem CID 136644094) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
PubChem CID136644094
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4ccccc4c3c12
InChIInChI=1S/C21H15N3O2/c1-11-10-22-20-16(11)17-14-4-2-3-5-15(14)23-21(26)18(17)19(24-20)12-6-8-13(25)9-7-12/h2-10,25H,1H3,(H,22,24)(H,23,26)
InChIKeyJCUMVDYMSFDNDZ-UHFFFAOYSA-N
XLogP4.24
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The IUPAC name of 11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (CID 136644094) is 11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.
What is the SMILES notation for 11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The canonical SMILES for 11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4ccccc4c3c12.
What is the InChIKey of 11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The InChIKey is JCUMVDYMSFDNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-11-10-22-20-16(11)17-14-4-2-3-5-15(14)23-21(26)18(17)19(24-20)12-6-8-13(25)9-7-12/h2-10,25H,1H3,(H,22,24)(H,23,26).
What are the key properties of 11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one has a molecular weight of 341.37 g/mol, XLogP of 4.24, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is sourced from PubChem (CID 136644094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).