5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile

C19H15N3O2 — CID 66835051

About 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile

5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile (PubChem CID 66835051) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile.

Molecular Properties

• Compound Name: 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile
• PubChem CID: 66835051
• Molecular Formula: C19H15N3O2
• Molecular Weight: 317.35 g/mol
• Exact Mass: 317.12
• IUPAC Name: 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile
• SMILES: COc1ccc2c(c1)C(C)(C)c1[nH]c3nc(C#N)ccc3c1C2=O
• InChI: InChI=1S/C19H15N3O2/c1-19(2)14-8-11(24-3)5-7-12(14)16(23)15-13-6-4-10(9-20)21-18(13)22-17(15)19/h4-8H,1-3H3,(H,21,22)
• InChIKey: DRBYZZRAFZHCPT-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 78.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.35
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile?

The IUPAC name of 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile (CID 66835051) is 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile.

What is the SMILES notation for 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile?

The canonical SMILES for 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile is COc1ccc2c(c1)C(C)(C)c1[nH]c3nc(C#N)ccc3c1C2=O.

What is the InChIKey of 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile?

The InChIKey is DRBYZZRAFZHCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-19(2)14-8-11(24-3)5-7-12(14)16(23)15-13-6-4-10(9-20)21-18(13)22-17(15)19/h4-8H,1-3H3,(H,21,22).

What are the key properties of 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile?

5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile is sourced from PubChem (CID 66835051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).