10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene

C23H22N2O — CID 11484654

IUPAC10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
SMILESCc1ccccc1-c1nc2c3c(c4ccccc4c2[nH]1)OC(C)(C)CC3
InChIInChI=1S/C23H22N2O/c1-14-8-4-5-9-15(14)22-24-19-16-10-6-7-11-17(16)21-18(20(19)25-22)12-13-23(2,3)26-21/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyVURBCFFCSJVFQK-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.80
Rot. Bonds1

About 10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene

10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene (PubChem CID 11484654) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is 10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene.

Molecular Properties

Compound Name10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
PubChem CID11484654
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
SMILESCc1ccccc1-c1nc2c3c(c4ccccc4c2[nH]1)OC(C)(C)CC3
InChIInChI=1S/C23H22N2O/c1-14-8-4-5-9-15(14)22-24-19-16-10-6-7-11-17(16)21-18(20(19)25-22)12-13-23(2,3)26-21/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyVURBCFFCSJVFQK-UHFFFAOYSA-N
XLogP5.80
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The IUPAC name of 10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene (CID 11484654) is 10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene.
What is the SMILES notation for 10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The canonical SMILES for 10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene is Cc1ccccc1-c1nc2c3c(c4ccccc4c2[nH]1)OC(C)(C)CC3.
What is the InChIKey of 10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The InChIKey is VURBCFFCSJVFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O/c1-14-8-4-5-9-15(14)22-24-19-16-10-6-7-11-17(16)21-18(20(19)25-22)12-13-23(2,3)26-21/h4-11H,12-13H2,1-3H3,(H,24,25).
What are the key properties of 10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene has a molecular weight of 342.44 g/mol, XLogP of 5.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-4-(2-methylphenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene is sourced from PubChem (CID 11484654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).