6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one

C21H24BFN2O3 — CID 171528087

IUPAC6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1CN1Cc2cccnc2C1=O
InChIInChI=1S/C21H24BFN2O3/c1-13-9-15(22-27-20(2,3)21(4,5)28-22)10-17(23)16(13)12-25-11-14-7-6-8-24-18(14)19(25)26/h6-10H,11-12H2,1-5H3
InChIKeyPDUZXCGDMYJGFS-UHFFFAOYSA-N
MW382.24 g/mol
LogP2.98
Rot. Bonds3

About 6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one

6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 171528087) has the molecular formula C21H24BFN2O3 and a molecular weight of 382.24 g/mol. Its IUPAC name is 6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID171528087
Molecular FormulaC21H24BFN2O3
Molecular Weight382.24 g/mol
Exact Mass382.19
IUPAC Name6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1CN1Cc2cccnc2C1=O
InChIInChI=1S/C21H24BFN2O3/c1-13-9-15(22-27-20(2,3)21(4,5)28-22)10-17(23)16(13)12-25-11-14-7-6-8-24-18(14)19(25)26/h6-10H,11-12H2,1-5H3
InChIKeyPDUZXCGDMYJGFS-UHFFFAOYSA-N
XLogP2.98
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one with MolForge

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Related Compounds

6-[[2-cyclopentyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171527988
6-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528097
6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171527982
6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528496
6-[(1R)-1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528186
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 131748318
CID 171528185
CID 171528185
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 171905620
[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 74888619

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 171528087) is 6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1CN1Cc2cccnc2C1=O.
What is the InChIKey of 6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is PDUZXCGDMYJGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BFN2O3/c1-13-9-15(22-27-20(2,3)21(4,5)28-22)10-17(23)16(13)12-25-11-14-7-6-8-24-18(14)19(25)26/h6-10H,11-12H2,1-5H3.
What are the key properties of 6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 382.24 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 171528087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).