9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene

C20H16N4O — CID 44825487

IUPAC9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
SMILESCOc1ccc(-c2ccc3n2Cc2cnnn2-c2ccccc2-3)cc1
InChIInChI=1S/C20H16N4O/c1-25-16-8-6-14(7-9-16)18-10-11-19-17-4-2-3-5-20(17)24-15(12-21-22-24)13-23(18)19/h2-12H,13H2,1H3
InChIKeyUTOTZWLKRQETPI-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.77
Rot. Bonds2

About 9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene

9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene (PubChem CID 44825487) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
PubChem CID44825487
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
SMILESCOc1ccc(-c2ccc3n2Cc2cnnn2-c2ccccc2-3)cc1
InChIInChI=1S/C20H16N4O/c1-25-16-8-6-14(7-9-16)18-10-11-19-17-4-2-3-5-20(17)24-15(12-21-22-24)13-23(18)19/h2-12H,13H2,1H3
InChIKeyUTOTZWLKRQETPI-UHFFFAOYSA-N
XLogP3.77
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The IUPAC name of 9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene (CID 44825487) is 9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene.
What is the SMILES notation for 9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The canonical SMILES for 9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene is COc1ccc(-c2ccc3n2Cc2cnnn2-c2ccccc2-3)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
The InChIKey is UTOTZWLKRQETPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c1-25-16-8-6-14(7-9-16)18-10-11-19-17-4-2-3-5-20(17)24-15(12-21-22-24)13-23(18)19/h2-12H,13H2,1H3.
What are the key properties of 9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene?
9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene has a molecular weight of 328.38 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-2,3,4,8-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene is sourced from PubChem (CID 44825487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).