(6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

C32H26F2N4O — CID 135131805

About (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 135131805) has the molecular formula C32H26F2N4O and a molecular weight of 520.58 g/mol. Its IUPAC name is (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
• PubChem CID: 135131805
• Molecular Formula: C32H26F2N4O
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.21
• IUPAC Name: (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
• SMILES: CC1(C)C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
• InChI: InChI=1S/C32H26F2N4O/c1-31(2)26-13-12-22-27(21-9-4-6-10-24(21)34)37-30(38-28(22)32(26,3)15-18(17-35)29(31)39)23-14-19(16-33)36-25-11-7-5-8-20(23)25/h4-11,14-15,26H,12-13,16H2,1-3H3/t26-,32-/m1/s1
• InChIKey: PWQWLXYLTQZISE-HVIPQOSHSA-N
• XLogP: 6.85
• TPSA: 79.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?

The IUPAC name of (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 135131805) is (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

What is the SMILES notation for (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?

The canonical SMILES for (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.

What is the InChIKey of (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?

The InChIKey is PWQWLXYLTQZISE-HVIPQOSHSA-N. The full InChI is InChI=1S/C32H26F2N4O/c1-31(2)26-13-12-22-27(21-9-4-6-10-24(21)34)37-30(38-28(22)32(26,3)15-18(17-35)29(31)39)23-14-19(16-33)36-25-11-7-5-8-20(23)25/h4-11,14-15,26H,12-13,16H2,1-3H3/t26-,32-/m1/s1.

What are the key properties of (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?

(6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 520.58 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,10aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).