12,12,14,14-tetramethyl-8-phenyl-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

C23H21N3O2 — CID 90254164

IUPAC12,12,14,14-tetramethyl-8-phenyl-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
SMILESCC1(C)OC(C)(C)c2c1c(=O)nc1c3cccnc3c(-c3ccccc3)cn21
InChIInChI=1S/C23H21N3O2/c1-22(2)17-19(23(3,4)28-22)26-13-16(14-9-6-5-7-10-14)18-15(11-8-12-24-18)20(26)25-21(17)27/h5-13H,1-4H3
InChIKeyWZSSDFQQPHTEBJ-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.41
Rot. Bonds1

About 12,12,14,14-tetramethyl-8-phenyl-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

12,12,14,14-tetramethyl-8-phenyl-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 90254164) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 12,12,14,14-tetramethyl-8-phenyl-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 Name12,12,14,14-tetramethyl-8-phenyl-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 CID90254164
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name12,12,14,14-tetramethyl-8-phenyl-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
SMILESCC1(C)OC(C)(C)c2c1c(=O)nc1c3cccnc3c(-c3ccccc3)cn21
InChIInChI=1S/C23H21N3O2/c1-22(2)17-19(23(3,4)28-22)26-13-16(14-9-6-5-7-10-14)18-15(11-8-12-24-18)20(26)25-21(17)27/h5-13H,1-4H3
InChIKeyWZSSDFQQPHTEBJ-UHFFFAOYSA-N
XLogP4.41
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12,12,14,14-tetramethyl-8-phenyl-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 12,12,14,14-tetramethyl-8-phenyl-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 12,12,14,14-tetramethyl-8-phenyl-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 90254164) is 12,12,14,14-tetramethyl-8-phenyl-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 12,12,14,14-tetramethyl-8-phenyl-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 12,12,14,14-tetramethyl-8-phenyl-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 CC1(C)OC(C)(C)c2c1c(=O)nc1c3cccnc3c(-c3ccccc3)cn21.
What is the InChIKey of 12,12,14,14-tetramethyl-8-phenyl-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 WZSSDFQQPHTEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-22(2)17-19(23(3,4)28-22)26-13-16(14-9-6-5-7-10-14)18-15(11-8-12-24-18)20(26)25-21(17)27/h5-13H,1-4H3.
What are the key properties of 12,12,14,14-tetramethyl-8-phenyl-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?
12,12,14,14-tetramethyl-8-phenyl-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 371.44 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,14,14-tetramethyl-8-phenyl-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 90254164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).