2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole

C18H21BN2O3 — CID 163777197

IUPAC2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole
SMILESCC1(C)OB(C2C=CC=C3N=C(c4cccnc4)OC32)OC1(C)C
InChIInChI=1S/C18H21BN2O3/c1-17(2)18(3,4)24-19(23-17)13-8-5-9-14-15(13)22-16(21-14)12-7-6-10-20-11-12/h5-11,13,15H,1-4H3
InChIKeyMLMUKVONVKKEOA-UHFFFAOYSA-N
MW324.19 g/mol
LogP3.14
Rot. Bonds2

About 2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole

2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole (PubChem CID 163777197) has the molecular formula C18H21BN2O3 and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole
PubChem CID163777197
Molecular FormulaC18H21BN2O3
Molecular Weight324.19 g/mol
Exact Mass324.16
IUPAC Name2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole
SMILESCC1(C)OB(C2C=CC=C3N=C(c4cccnc4)OC32)OC1(C)C
InChIInChI=1S/C18H21BN2O3/c1-17(2)18(3,4)24-19(23-17)13-8-5-9-14-15(13)22-16(21-14)12-7-6-10-20-11-12/h5-11,13,15H,1-4H3
InChIKeyMLMUKVONVKKEOA-UHFFFAOYSA-N
XLogP3.14
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 59638589
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
2-pyridin-3-yl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 90182370
5-methyl-2-pyridin-3-yl-4,5-dihydro-1,3-oxazole
CID 132530511
cyclopenta[c]azepine
CID 638010
3-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine
CID 175118764
3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]pyridine
CID 175960409
3-azulen-6-ylpyridine
CID 86232079
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-pyridin-3-yl-4,5-dihydro-1,3-oxazole
CID 10869276
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
3-[4-(1-methylcyclopropyl)phenyl]pyridine
CID 90269531

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole?
The IUPAC name of 2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole (CID 163777197) is 2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole is CC1(C)OB(C2C=CC=C3N=C(c4cccnc4)OC32)OC1(C)C.
What is the InChIKey of 2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole?
The InChIKey is MLMUKVONVKKEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN2O3/c1-17(2)18(3,4)24-19(23-17)13-8-5-9-14-15(13)22-16(21-14)12-7-6-10-20-11-12/h5-11,13,15H,1-4H3.
What are the key properties of 2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole?
2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole has a molecular weight of 324.19 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole is sourced from PubChem (CID 163777197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).