[3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone

C22H21FN4O3 — CID 140554904

About [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone

[3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 140554904) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

• Compound Name: [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone
• PubChem CID: 140554904
• Molecular Formula: C22H21FN4O3
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.16
• IUPAC Name: [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone
• SMILES: CC1(C)COC(Cc2n[nH]c3cc(O)c(C(=O)N4Cc5ccc(F)cc5C4)cc23)=N1
• InChI: InChI=1S/C22H21FN4O3/c1-22(2)11-30-20(24-22)8-18-15-6-16(19(28)7-17(15)25-26-18)21(29)27-9-12-3-4-14(23)5-13(12)10-27/h3-7,28H,8-11H2,1-2H3,(H,25,26)
• InChIKey: HXNYVFZBDAQUKP-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 90.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone?

The IUPAC name of [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone (CID 140554904) is [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone.

What is the SMILES notation for [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone?

The canonical SMILES for [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone is CC1(C)COC(Cc2n[nH]c3cc(O)c(C(=O)N4Cc5ccc(F)cc5C4)cc23)=N1.

What is the InChIKey of [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone?

The InChIKey is HXNYVFZBDAQUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-22(2)11-30-20(24-22)8-18-15-6-16(19(28)7-17(15)25-26-18)21(29)27-9-12-3-4-14(23)5-13(12)10-27/h3-7,28H,8-11H2,1-2H3,(H,25,26).

What are the key properties of [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone?

[3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 408.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 140554904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).