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

C27H23FN4OS — CID 153379870

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

4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 153379870) has the molecular formula C27H23FN4OS and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: 4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
• PubChem CID: 153379870
• Molecular Formula: C27H23FN4OS
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.16
• IUPAC Name: 4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
• SMILES: CSCc1cc(-c2nc(-c3ccccc3F)c3c(n2)C2C=C(C#N)C(=O)C(C)C2CC3)ccn1
• InChI: InChI=1S/C27H23FN4OS/c1-15-19-7-8-21-24(20-5-3-4-6-23(20)28)31-27(16-9-10-30-18(11-16)14-34-2)32-25(21)22(19)12-17(13-29)26(15)33/h3-6,9-12,15,19,22H,7-8,14H2,1-2H3
• InChIKey: QMLGVGJWDRLBAP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 79.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?

The IUPAC name of 4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 153379870) is 4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

What is the SMILES notation for 4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?

The canonical SMILES for 4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is CSCc1cc(-c2nc(-c3ccccc3F)c3c(n2)C2C=C(C#N)C(=O)C(C)C2CC3)ccn1.

What is the InChIKey of 4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?

The InChIKey is QMLGVGJWDRLBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4OS/c1-15-19-7-8-21-24(20-5-3-4-6-23(20)28)31-27(16-9-10-30-18(11-16)14-34-2)32-25(21)22(19)12-17(13-29)26(15)33/h3-6,9-12,15,19,22H,7-8,14H2,1-2H3.

What are the key properties of 4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?

4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 470.57 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 153379870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).