9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

C23H19N3O3 — CID 46842131

IUPAC9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(Cn2c(=O)c3ccccc3c3nc4ccccn4c32)c(OC)c1
InChIInChI=1S/C23H19N3O3/c1-28-16-11-10-15(19(13-16)29-2)14-26-22-21(24-20-9-5-6-12-25(20)22)17-7-3-4-8-18(17)23(26)27/h3-13H,14H2,1-2H3
InChIKeyBNZBYTCUQLMPJK-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.87
Rot. Bonds4

About 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (PubChem CID 46842131) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
PubChem CID46842131
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(Cn2c(=O)c3ccccc3c3nc4ccccn4c32)c(OC)c1
InChIInChI=1S/C23H19N3O3/c1-28-16-11-10-15(19(13-16)29-2)14-26-22-21(24-20-9-5-6-12-25(20)22)17-7-3-4-8-18(17)23(26)27/h3-13H,14H2,1-2H3
InChIKeyBNZBYTCUQLMPJK-UHFFFAOYSA-N
XLogP3.87
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The IUPAC name of 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (CID 46842131) is 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.
What is the SMILES notation for 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The canonical SMILES for 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is COc1ccc(Cn2c(=O)c3ccccc3c3nc4ccccn4c32)c(OC)c1.
What is the InChIKey of 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The InChIKey is BNZBYTCUQLMPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-28-16-11-10-15(19(13-16)29-2)14-26-22-21(24-20-9-5-6-12-25(20)22)17-7-3-4-8-18(17)23(26)27/h3-13H,14H2,1-2H3.
What are the key properties of 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one has a molecular weight of 385.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is sourced from PubChem (CID 46842131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).