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

C27H20F4N4O — CID 146502866

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

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 146502866) has the molecular formula C27H20F4N4O and a molecular weight of 492.48 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
• PubChem CID: 146502866
• Molecular Formula: C27H20F4N4O
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.16
• IUPAC Name: (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
• SMILES: C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C(F)(F)F)c4)nc(-c4ccccc4F)c3CC[C@H]12
• InChI: InChI=1S/C27H20F4N4O/c1-14-19-8-7-18-22(17-5-3-4-6-20(17)28)34-25(15-9-10-33-21(11-15)27(29,30)31)35-24(18)26(19,2)12-16(13-32)23(14)36/h3-6,9-12,14,19H,7-8H2,1-2H3/t14-,19-,26-/m1/s1
• InChIKey: MXKAYSJRHZEGIT-UUELBBOTSA-N
• XLogP: 5.85
• TPSA: 79.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 146502866) is (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

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

The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C(F)(F)F)c4)nc(-c4ccccc4F)c3CC[C@H]12.

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

The InChIKey is MXKAYSJRHZEGIT-UUELBBOTSA-N. The full InChI is InChI=1S/C27H20F4N4O/c1-14-19-8-7-18-22(17-5-3-4-6-20(17)28)34-25(15-9-10-33-21(11-15)27(29,30)31)35-24(18)26(19,2)12-16(13-32)23(14)36/h3-6,9-12,14,19H,7-8H2,1-2H3/t14-,19-,26-/m1/s1.

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

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 492.48 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146502866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).