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

C23H19N3O2 — CID 46842278

IUPAC9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(CCn2c(=O)c3ccccc3c3nc4ccccn4c32)cc1
InChIInChI=1S/C23H19N3O2/c1-28-17-11-9-16(10-12-17)13-15-26-22-21(24-20-8-4-5-14-25(20)22)18-6-2-3-7-19(18)23(26)27/h2-12,14H,13,15H2,1H3
InChIKeyWIRFAUJTSRMRTH-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.05
Rot. Bonds4

About 9-[2-(4-methoxyphenyl)ethyl]-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-methoxyphenyl)ethyl]-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 46842278) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 9-[2-(4-methoxyphenyl)ethyl]-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-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
PubChem CID46842278
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(CCn2c(=O)c3ccccc3c3nc4ccccn4c32)cc1
InChIInChI=1S/C23H19N3O2/c1-28-17-11-9-16(10-12-17)13-15-26-22-21(24-20-8-4-5-14-25(20)22)18-6-2-3-7-19(18)23(26)27/h2-12,14H,13,15H2,1H3
InChIKeyWIRFAUJTSRMRTH-UHFFFAOYSA-N
XLogP4.05
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[2-(4-methoxyphenyl)ethyl]-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-methoxyphenyl)ethyl]-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-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (CID 46842278) is 9-[2-(4-methoxyphenyl)ethyl]-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-methoxyphenyl)ethyl]-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-methoxyphenyl)ethyl]-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(CCn2c(=O)c3ccccc3c3nc4ccccn4c32)cc1.
What is the InChIKey of 9-[2-(4-methoxyphenyl)ethyl]-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 WIRFAUJTSRMRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-28-17-11-9-16(10-12-17)13-15-26-22-21(24-20-8-4-5-14-25(20)22)18-6-2-3-7-19(18)23(26)27/h2-12,14H,13,15H2,1H3.
What are the key properties of 9-[2-(4-methoxyphenyl)ethyl]-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-methoxyphenyl)ethyl]-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 369.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-methoxyphenyl)ethyl]-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 46842278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).