8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

C18H19N3O2 — CID 90254194

IUPAC8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCc1cn2c3c(c(=O)nc2c2cccnc12)C(C)(C)OC3(C)C
InChIInChI=1S/C18H19N3O2/c1-10-9-21-14-12(17(2,3)23-18(14,4)5)16(22)20-15(21)11-7-6-8-19-13(10)11/h6-9H,1-5H3
InChIKeyHYWWUNPHZAJFHT-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.05
Rot. Bonds

About 8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (PubChem CID 90254194) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.

Molecular Properties

Compound Name8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
PubChem CID90254194
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCc1cn2c3c(c(=O)nc2c2cccnc12)C(C)(C)OC3(C)C
InChIInChI=1S/C18H19N3O2/c1-10-9-21-14-12(17(2,3)23-18(14,4)5)16(22)20-15(21)11-7-6-8-19-13(10)11/h6-9H,1-5H3
InChIKeyHYWWUNPHZAJFHT-UHFFFAOYSA-N
XLogP3.05
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The IUPAC name of 8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (CID 90254194) is 8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.
What is the SMILES notation for 8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The canonical SMILES for 8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is Cc1cn2c3c(c(=O)nc2c2cccnc12)C(C)(C)OC3(C)C.
What is the InChIKey of 8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The InChIKey is HYWWUNPHZAJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-10-9-21-14-12(17(2,3)23-18(14,4)5)16(22)20-15(21)11-7-6-8-19-13(10)11/h6-9H,1-5H3.
What are the key properties of 8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one has a molecular weight of 309.37 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12,12,14,14-pentamethyl-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is sourced from PubChem (CID 90254194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).