(7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one

C24H23F2N3O3 — CID 163803085

About (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one

(7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one (PubChem CID 163803085) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one.

Molecular Properties

• Compound Name: (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
• PubChem CID: 163803085
• Molecular Formula: C24H23F2N3O3
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.17
• IUPAC Name: (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
• SMILES: C=C(O)c1cn2c(cc1=O)-c1c(cc(-c3cnn(C(F)F)c3)c3c1CCO3)C[C@@H]2C(C)C
• InChI: InChI=1S/C24H23F2N3O3/c1-12(2)19-7-14-6-17(15-9-27-29(10-15)24(25)26)23-16(4-5-32-23)22(14)20-8-21(31)18(13(3)30)11-28(19)20/h6,8-12,19,24,30H,3-5,7H2,1-2H3/t19-/m1/s1
• InChIKey: CJWQIXSOBSOLPS-LJQANCHMSA-N
• XLogP: 4.99
• TPSA: 69.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?

The IUPAC name of (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one (CID 163803085) is (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one.

What is the SMILES notation for (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?

The canonical SMILES for (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one is C=C(O)c1cn2c(cc1=O)-c1c(cc(-c3cnn(C(F)F)c3)c3c1CCO3)C[C@@H]2C(C)C.

What is the InChIKey of (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?

The InChIKey is CJWQIXSOBSOLPS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-12(2)19-7-14-6-17(15-9-27-29(10-15)24(25)26)23-16(4-5-32-23)22(14)20-8-21(31)18(13(3)30)11-28(19)20/h6,8-12,19,24,30H,3-5,7H2,1-2H3/t19-/m1/s1.

What are the key properties of (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?

(7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one has a molecular weight of 439.46 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one is sourced from PubChem (CID 163803085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).