4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile

C26H23FN4O — CID 135131203

IUPAC4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)C2CC(C#N)=C(O)C(C)C2CC3)ccn1
InChIInChI=1S/C26H23FN4O/c1-14-11-17(9-10-29-14)26-30-23(16-3-5-19(27)6-4-16)21-8-7-20-15(2)25(32)18(13-28)12-22(20)24(21)31-26/h3-6,9-11,15,20,22,32H,7-8,12H2,1-2H3
InChIKeyCDWAUTZMIJSVIA-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.67
Rot. Bonds2

About 4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile

4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131203) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131203
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)C2CC(C#N)=C(O)C(C)C2CC3)ccn1
InChIInChI=1S/C26H23FN4O/c1-14-11-17(9-10-29-14)26-30-23(16-3-5-19(27)6-4-16)21-8-7-20-15(2)25(32)18(13-28)12-22(20)24(21)31-26/h3-6,9-11,15,20,22,32H,7-8,12H2,1-2H3
InChIKeyCDWAUTZMIJSVIA-UHFFFAOYSA-N
XLogP5.67
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131203) is 4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile is Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)C2CC(C#N)=C(O)C(C)C2CC3)ccn1.
What is the InChIKey of 4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is CDWAUTZMIJSVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O/c1-14-11-17(9-10-29-14)26-30-23(16-3-5-19(27)6-4-16)21-8-7-20-15(2)25(32)18(13-28)12-22(20)24(21)31-26/h3-6,9-11,15,20,22,32H,7-8,12H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile?
4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 426.50 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-8-hydroxy-7-methyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).