13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine

C15H16N4O — CID 69194624

IUPAC13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
SMILESCC1OCC(C)n2c1nc1c(N)nc3ccccc3c12
InChIInChI=1S/C15H16N4O/c1-8-7-20-9(2)15-18-12-13(19(8)15)10-5-3-4-6-11(10)17-14(12)16/h3-6,8-9H,7H2,1-2H3,(H2,16,17)
InChIKeyPZAJUXBOJOJQJE-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.82
Rot. Bonds

About 13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine

13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine (PubChem CID 69194624) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine.

Molecular Properties

Compound Name13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
PubChem CID69194624
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
SMILESCC1OCC(C)n2c1nc1c(N)nc3ccccc3c12
InChIInChI=1S/C15H16N4O/c1-8-7-20-9(2)15-18-12-13(19(8)15)10-5-3-4-6-11(10)17-14(12)16/h3-6,8-9H,7H2,1-2H3,(H2,16,17)
InChIKeyPZAJUXBOJOJQJE-UHFFFAOYSA-N
XLogP2.82
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The IUPAC name of 13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine (CID 69194624) is 13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine.
What is the SMILES notation for 13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The canonical SMILES for 13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine is CC1OCC(C)n2c1nc1c(N)nc3ccccc3c12.
What is the InChIKey of 13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The InChIKey is PZAJUXBOJOJQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-8-7-20-9(2)15-18-12-13(19(8)15)10-5-3-4-6-11(10)17-14(12)16/h3-6,8-9H,7H2,1-2H3,(H2,16,17).
What are the key properties of 13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine has a molecular weight of 268.32 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine is sourced from PubChem (CID 69194624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).