5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one

C21H24BClN2O3 — CID 123856682

IUPAC5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one
SMILESCC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H24BClN2O3/c1-19(2)17-10-14(23)7-8-16(17)18(26)25(19)15-9-13(11-24-12-15)22-27-20(3,4)21(5,6)28-22/h7-12H,1-6H3
InChIKeyNZXRQFMHNUZYPS-UHFFFAOYSA-N
MW398.70 g/mol
LogP3.93
Rot. Bonds2

About 5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one

5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one (PubChem CID 123856682) has the molecular formula C21H24BClN2O3 and a molecular weight of 398.70 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one
PubChem CID123856682
Molecular FormulaC21H24BClN2O3
Molecular Weight398.70 g/mol
Exact Mass398.16
IUPAC Name5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one
SMILESCC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H24BClN2O3/c1-19(2)17-10-14(23)7-8-16(17)18(26)25(19)15-9-13(11-24-12-15)22-27-20(3,4)21(5,6)28-22/h7-12H,1-6H3
InChIKeyNZXRQFMHNUZYPS-UHFFFAOYSA-N
XLogP3.93
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.70
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one
CID 146573492
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342700
3-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58412294
5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one
CID 86686009
5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 158084977
5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 130245574
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342703
3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 130226662
2-[4-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 177144442
5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 155297847
5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one
CID 155297861
1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone
CID 58412363

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one (CID 123856682) is 5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one is CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one?
The InChIKey is NZXRQFMHNUZYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BClN2O3/c1-19(2)17-10-14(23)7-8-16(17)18(26)25(19)15-9-13(11-24-12-15)22-27-20(3,4)21(5,6)28-22/h7-12H,1-6H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one has a molecular weight of 398.70 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one is sourced from PubChem (CID 123856682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).