6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one

C26H27F3N4O3 — CID 163257550

About 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one

6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one (PubChem CID 163257550) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one.

Molecular Properties

• Compound Name: 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one
• PubChem CID: 163257550
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one
• SMILES: C=C[C@@H](Nc1nc(=O)[nH]c2cc(C)c(C3(O)CCN(C(C)=O)CC3)cc12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H27F3N4O3/c1-4-20(16-6-5-7-17(22(16)27)23(28)29)30-24-18-13-19(14(2)12-21(18)31-25(35)32-24)26(36)8-10-33(11-9-26)15(3)34/h4-7,12-13,20,23,36H,1,8-11H2,2-3H3,(H2,30,31,32,35)/t20-/m1/s1
• InChIKey: YSLRKRIANCEKGN-HXUWFJFHSA-N
• XLogP: 4.48
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one?

The IUPAC name of 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one (CID 163257550) is 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one.

What is the SMILES notation for 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one?

The canonical SMILES for 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one is C=C[C@@H](Nc1nc(=O)[nH]c2cc(C)c(C3(O)CCN(C(C)=O)CC3)cc12)c1cccc(C(F)F)c1F.

What is the InChIKey of 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one?

The InChIKey is YSLRKRIANCEKGN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-4-20(16-6-5-7-17(22(16)27)23(28)29)30-24-18-13-19(14(2)12-21(18)31-25(35)32-24)26(36)8-10-33(11-9-26)15(3)34/h4-7,12-13,20,23,36H,1,8-11H2,2-3H3,(H2,30,31,32,35)/t20-/m1/s1.

What are the key properties of 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one?

6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one has a molecular weight of 500.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one is sourced from PubChem (CID 163257550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).