2-(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 11382632

IUPAC2-(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(-c4ccccc4C#N)nc23)O1
InChIInChI=1S/C23H19N3O/c1-23(2)12-11-18-20-19(16-9-5-6-10-17(16)21(18)27-23)25-22(26-20)15-8-4-3-7-14(15)13-24/h3-10H,11-12H2,1-2H3,(H,25,26)
InChIKeyPKUVHEFKIHBKDH-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.36
Rot. Bonds1

About 2-(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

2-(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 11382632) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-(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 Name2-(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 CID11382632
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name2-(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(-c4ccccc4C#N)nc23)O1
InChIInChI=1S/C23H19N3O/c1-23(2)12-11-18-20-19(16-9-5-6-10-17(16)21(18)27-23)25-22(26-20)15-8-4-3-7-14(15)13-24/h3-10H,11-12H2,1-2H3,(H,25,26)
InChIKeyPKUVHEFKIHBKDH-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 2-(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 2-(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 2-(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 11382632) is 2-(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 2-(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 2-(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(-c4ccccc4C#N)nc23)O1.
What is the InChIKey of 2-(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 PKUVHEFKIHBKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O/c1-23(2)12-11-18-20-19(16-9-5-6-10-17(16)21(18)27-23)25-22(26-20)15-8-4-3-7-14(15)13-24/h3-10H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-(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?
2-(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 2-(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 11382632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).