4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C16H17N3O2 — CID 77393181

IUPAC4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1ncnc2c1CCC1C(C)C(=O)C(C#N)=CC21C
InChIInChI=1S/C16H17N3O2/c1-9-12-5-4-11-14(18-8-19-15(11)21-3)16(12,2)6-10(7-17)13(9)20/h6,8-9,12H,4-5H2,1-3H3
InChIKeyOKSWMGXWTVAOFV-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.97
Rot. Bonds1

About 4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 77393181) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID77393181
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1ncnc2c1CCC1C(C)C(=O)C(C#N)=CC21C
InChIInChI=1S/C16H17N3O2/c1-9-12-5-4-11-14(18-8-19-15(11)21-3)16(12,2)6-10(7-17)13(9)20/h6,8-9,12H,4-5H2,1-3H3
InChIKeyOKSWMGXWTVAOFV-UHFFFAOYSA-N
XLogP1.97
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 77393181) is 4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is COc1ncnc2c1CCC1C(C)C(=O)C(C#N)=CC21C.
What is the InChIKey of 4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is OKSWMGXWTVAOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-9-12-5-4-11-14(18-8-19-15(11)21-3)16(12,2)6-10(7-17)13(9)20/h6,8-9,12H,4-5H2,1-3H3.
What are the key properties of 4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 77393181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).