11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one

C21H15N3O3 — CID 66562936

IUPAC11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
SMILESCOc1ccc(-c2nc3n[nH]c(C)c3c3c2c(=O)oc2ccccc23)cc1
InChIInChI=1S/C21H15N3O3/c1-11-16-17-14-5-3-4-6-15(14)27-21(25)18(17)19(22-20(16)24-23-11)12-7-9-13(26-2)10-8-12/h3-10H,1-2H3,(H,22,23,24)
InChIKeyUJVOPYYWHDSVTE-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.20
Rot. Bonds2

About 11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one

11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one (PubChem CID 66562936) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one.

Molecular Properties

Compound Name11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
PubChem CID66562936
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
SMILESCOc1ccc(-c2nc3n[nH]c(C)c3c3c2c(=O)oc2ccccc23)cc1
InChIInChI=1S/C21H15N3O3/c1-11-16-17-14-5-3-4-6-15(14)27-21(25)18(17)19(22-20(16)24-23-11)12-7-9-13(26-2)10-8-12/h3-10H,1-2H3,(H,22,23,24)
InChIKeyUJVOPYYWHDSVTE-UHFFFAOYSA-N
XLogP4.20
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
The IUPAC name of 11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one (CID 66562936) is 11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one.
What is the SMILES notation for 11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
The canonical SMILES for 11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one is COc1ccc(-c2nc3n[nH]c(C)c3c3c2c(=O)oc2ccccc23)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
The InChIKey is UJVOPYYWHDSVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c1-11-16-17-14-5-3-4-6-15(14)27-21(25)18(17)19(22-20(16)24-23-11)12-7-9-13(26-2)10-8-12/h3-10H,1-2H3,(H,22,23,24).
What are the key properties of 11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one has a molecular weight of 357.37 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one is sourced from PubChem (CID 66562936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).