4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C20H19N3O — CID 142378232

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESC=C/C=C(\C=C)c1ncnc2c1CCC1C(C)C(=O)C(C#N)=CC21
InChIInChI=1S/C20H19N3O/c1-4-6-13(5-2)18-16-8-7-15-12(3)20(24)14(10-21)9-17(15)19(16)23-11-22-18/h4-6,9,11-12,15,17H,1-2,7-8H2,3H3/b13-6+
InChIKeyFRJGKKFIVLWSIJ-AWNIVKPZSA-N
MW317.39 g/mol
LogP3.55
Rot. Bonds3

About 4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 142378232) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID142378232
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESC=C/C=C(\C=C)c1ncnc2c1CCC1C(C)C(=O)C(C#N)=CC21
InChIInChI=1S/C20H19N3O/c1-4-6-13(5-2)18-16-8-7-15-12(3)20(24)14(10-21)9-17(15)19(16)23-11-22-18/h4-6,9,11-12,15,17H,1-2,7-8H2,3H3/b13-6+
InChIKeyFRJGKKFIVLWSIJ-AWNIVKPZSA-N
XLogP3.55
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 142378232) is 4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is C=C/C=C(\C=C)c1ncnc2c1CCC1C(C)C(=O)C(C#N)=CC21.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is FRJGKKFIVLWSIJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H19N3O/c1-4-6-13(5-2)18-16-8-7-15-12(3)20(24)14(10-21)9-17(15)19(16)23-11-22-18/h4-6,9,11-12,15,17H,1-2,7-8H2,3H3/b13-6+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).