5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one

C20H14F2N4O2 — CID 164609693

IUPAC5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ncoc5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C20H14F2N4O2/c1-25-7-13-12(3-2-4-17(13)24-25)11-5-15(21)14(16(22)6-11)8-26-9-18-19(20(26)27)28-10-23-18/h2-7,10H,8-9H2,1H3
InChIKeyLGGJSCHJYACINE-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.66
Rot. Bonds3

About 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one

5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one (PubChem CID 164609693) has the molecular formula C20H14F2N4O2 and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one
PubChem CID164609693
Molecular FormulaC20H14F2N4O2
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ncoc5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C20H14F2N4O2/c1-25-7-13-12(3-2-4-17(13)24-25)11-5-15(21)14(16(22)6-11)8-26-9-18-19(20(26)27)28-10-23-18/h2-7,10H,8-9H2,1H3
InChIKeyLGGJSCHJYACINE-UHFFFAOYSA-N
XLogP3.66
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one?
The IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one (CID 164609693) is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one.
What is the SMILES notation for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one?
The canonical SMILES for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one is Cn1cc2c(-c3cc(F)c(CN4Cc5ncoc5C4=O)c(F)c3)cccc2n1.
What is the InChIKey of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one?
The InChIKey is LGGJSCHJYACINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O2/c1-25-7-13-12(3-2-4-17(13)24-25)11-5-15(21)14(16(22)6-11)8-26-9-18-19(20(26)27)28-10-23-18/h2-7,10H,8-9H2,1H3.
What are the key properties of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one?
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one has a molecular weight of 380.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]oxazol-6-one is sourced from PubChem (CID 164609693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).