4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C31H23FN4O — CID 153379772

IUPAC4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CCC12
InChIInChI=1S/C31H23FN4O/c1-18-22-12-13-24-28(23-9-5-6-10-26(23)32)35-31(36-29(24)25(22)15-21(16-33)30(18)37)20-11-14-27(34-17-20)19-7-3-2-4-8-19/h2-11,14-15,17-18,22,25H,12-13H2,1H3
InChIKeyWAMWNHVMYNRFAS-UHFFFAOYSA-N
MW486.55 g/mol
LogP6.33
Rot. Bonds3

About 4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 153379772) has the molecular formula C31H23FN4O and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID153379772
Molecular FormulaC31H23FN4O
Molecular Weight486.55 g/mol
Exact Mass486.19
IUPAC Name4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CCC12
InChIInChI=1S/C31H23FN4O/c1-18-22-12-13-24-28(23-9-5-6-10-26(23)32)35-31(36-29(24)25(22)15-21(16-33)30(18)37)20-11-14-27(34-17-20)19-7-3-2-4-8-19/h2-11,14-15,17-18,22,25H,12-13H2,1H3
InChIKeyWAMWNHVMYNRFAS-UHFFFAOYSA-N
XLogP6.33
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 153379772) is 4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is CC1C(=O)C(C#N)=CC2c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CCC12.
What is the InChIKey of 4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is WAMWNHVMYNRFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O/c1-18-22-12-13-24-28(23-9-5-6-10-26(23)32)35-31(36-29(24)25(22)15-21(16-33)30(18)37)20-11-14-27(34-17-20)19-7-3-2-4-8-19/h2-11,14-15,17-18,22,25H,12-13H2,1H3.
What are the key properties of 4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 486.55 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-7-methyl-8-oxo-2-(6-phenyl-3-pyridinyl)-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 153379772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).