(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C26H23FN4O2 — CID 142378227

About (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 142378227) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
• PubChem CID: 142378227
• Molecular Formula: C26H23FN4O2
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.18
• IUPAC Name: (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
• SMILES: Cc1noc(C)c1-c1nc(-c2ccccc2F)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2
• InChI: InChI=1S/C26H23FN4O2/c1-13-19-10-9-18-22(17-7-5-6-8-20(17)27)29-25(21-14(2)31-33-15(21)3)30-24(18)26(19,4)11-16(12-28)23(13)32/h5-8,11,13,19H,9-10H2,1-4H3/t13-,19-,26-/m1/s1
• InChIKey: YJVMXIKMQOVYJQ-TUZBBUDLSA-N
• XLogP: 5.04
• TPSA: 92.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

The IUPAC name of (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 142378227) is (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

What is the SMILES notation for (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

The canonical SMILES for (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is Cc1noc(C)c1-c1nc(-c2ccccc2F)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2.

What is the InChIKey of (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

The InChIKey is YJVMXIKMQOVYJQ-TUZBBUDLSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-13-19-10-9-18-22(17-7-5-6-8-20(17)27)29-25(21-14(2)31-33-15(21)3)30-24(18)26(19,4)11-16(12-28)23(13)32/h5-8,11,13,19H,9-10H2,1-4H3/t13-,19-,26-/m1/s1.

What are the key properties of (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 442.49 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).