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

C23H19N3O — CID 11199002

IUPAC3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile
SMILESCC1(C)CCc2c(c3ccccc3c3[nH]c(-c4cccc(C#N)c4)nc23)O1
InChIInChI=1S/C23H19N3O/c1-23(2)11-10-18-20-19(16-8-3-4-9-17(16)21(18)27-23)25-22(26-20)15-7-5-6-14(12-15)13-24/h3-9,12H,10-11H2,1-2H3,(H,25,26)
InChIKeyXLEBRCBCFJHQGI-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.36
Rot. Bonds1

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

3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile (PubChem CID 11199002) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile
PubChem CID11199002
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile
SMILESCC1(C)CCc2c(c3ccccc3c3[nH]c(-c4cccc(C#N)c4)nc23)O1
InChIInChI=1S/C23H19N3O/c1-23(2)11-10-18-20-19(16-8-3-4-9-17(16)21(18)27-23)25-22(26-20)15-7-5-6-14(12-15)13-24/h3-9,12H,10-11H2,1-2H3,(H,25,26)
InChIKeyXLEBRCBCFJHQGI-UHFFFAOYSA-N
XLogP5.36
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile?
The IUPAC name of 3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile (CID 11199002) is 3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile.
What is the SMILES notation for 3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile?
The canonical SMILES for 3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile is CC1(C)CCc2c(c3ccccc3c3[nH]c(-c4cccc(C#N)c4)nc23)O1.
What is the InChIKey of 3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile?
The InChIKey is XLEBRCBCFJHQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O/c1-23(2)11-10-18-20-19(16-8-3-4-9-17(16)21(18)27-23)25-22(26-20)15-7-5-6-14(12-15)13-24/h3-9,12H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile?
3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile has a molecular weight of 353.43 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile is sourced from PubChem (CID 11199002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).