11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C16H12N4O — CID 72725108

IUPAC11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1
InChIInChI=1S/C16H12N4O/c1-9-2-4-10(5-3-9)11-6-12-13(18-7-11)14-15(21-12)16(17)20-8-19-14/h2-8H,1H3,(H2,17,19,20)
InChIKeySCYSWVLGXZGAAO-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.33
Rot. Bonds1

About 11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 72725108) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound Name11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID72725108
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1
InChIInChI=1S/C16H12N4O/c1-9-2-4-10(5-3-9)11-6-12-13(18-7-11)14-15(21-12)16(17)20-8-19-14/h2-8H,1H3,(H2,17,19,20)
InChIKeySCYSWVLGXZGAAO-UHFFFAOYSA-N
XLogP3.33
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of 11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 72725108) is 11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for 11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for 11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Cc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1.
What is the InChIKey of 11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is SCYSWVLGXZGAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-9-2-4-10(5-3-9)11-6-12-13(18-7-11)14-15(21-12)16(17)20-8-19-14/h2-8H,1H3,(H2,17,19,20).
What are the key properties of 11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 276.30 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 72725108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).