7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one

C17H22BNO3 — CID 145368772

IUPAC7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)N1CCc2ccc(B3OC4(C)CC4(C)O3)cc2C1=O
InChIInChI=1S/C17H22BNO3/c1-11(2)19-8-7-12-5-6-13(9-14(12)15(19)20)18-21-16(3)10-17(16,4)22-18/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyDONIDLSIWRLMNX-UHFFFAOYSA-N
MW299.18 g/mol
LogP1.76
Rot. Bonds2

About 7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one

7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 145368772) has the molecular formula C17H22BNO3 and a molecular weight of 299.18 g/mol. Its IUPAC name is 7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID145368772
Molecular FormulaC17H22BNO3
Molecular Weight299.18 g/mol
Exact Mass299.17
IUPAC Name7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)N1CCc2ccc(B3OC4(C)CC4(C)O3)cc2C1=O
InChIInChI=1S/C17H22BNO3/c1-11(2)19-8-7-12-5-6-13(9-14(12)15(19)20)18-21-16(3)10-17(16,4)22-18/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyDONIDLSIWRLMNX-UHFFFAOYSA-N
XLogP1.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

7-hydroxy-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 84673185
1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline
CID 142617795
2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
CID 176912771
6-propan-2-yl-4,5-dihydrothieno[2,3-c]pyridin-7-one
CID 130067236
2-[(3-methyloxetan-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
CID 140960905
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid
CID 150071899
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
6-chloro-2-propan-2-yl-3H-isoindol-1-one
CID 126654239
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
5-propan-2-yl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one
CID 153334406
6-(isocyanatomethyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117332427

Frequently Asked Questions

What is the IUPAC name of 7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one (CID 145368772) is 7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one is CC(C)N1CCc2ccc(B3OC4(C)CC4(C)O3)cc2C1=O.
What is the InChIKey of 7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is DONIDLSIWRLMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO3/c1-11(2)19-8-7-12-5-6-13(9-14(12)15(19)20)18-21-16(3)10-17(16,4)22-18/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of 7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one?
7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 299.18 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-propan-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 145368772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).