5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one

C20H14BF2NO3 — CID 144942095

IUPAC5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one
SMILESO=c1c2bcoc2c2ccc(-c3cc(F)c(CO)cc3F)cc2n1C1CC1
InChIInChI=1S/C20H14BF2NO3/c22-15-7-14(16(23)5-11(15)8-25)10-1-4-13-17(6-10)24(12-2-3-12)20(26)18-19(13)27-9-21-18/h1,4-7,9,12,25H,2-3,8H2
InChIKeyVTGGTJCQUGKUDW-UHFFFAOYSA-N
MW365.14 g/mol
LogP3.86
Rot. Bonds3

About 5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one

5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one (PubChem CID 144942095) has the molecular formula C20H14BF2NO3 and a molecular weight of 365.14 g/mol. Its IUPAC name is 5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one
PubChem CID144942095
Molecular FormulaC20H14BF2NO3
Molecular Weight365.14 g/mol
Exact Mass365.10
IUPAC Name5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one
SMILESO=c1c2bcoc2c2ccc(-c3cc(F)c(CO)cc3F)cc2n1C1CC1
InChIInChI=1S/C20H14BF2NO3/c22-15-7-14(16(23)5-11(15)8-25)10-1-4-13-17(6-10)24(12-2-3-12)20(26)18-19(13)27-9-21-18/h1,4-7,9,12,25H,2-3,8H2
InChIKeyVTGGTJCQUGKUDW-UHFFFAOYSA-N
XLogP3.86
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.14
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-cyclopropyl-6-fluoro-4-(hydroxymethyl)-7-(4-hydroxyphenyl)quinolin-2-one
CID 86300289
5-cyclopropyl-8-fluoro-7-(4-methoxyphenyl)-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126717503
7-(2-aminopyrimidin-5-yl)-5-cyclopropyl-8-fluoro-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126717312
tert-butyl N-[5-(5-cyclopropyl-8-fluoro-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 126696510
1-cyclopropyl-6-(2,4-dichlorophenyl)-3-(hydroxymethyl)pyridin-2-one
CID 82519154
7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126717435
1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 161216130
N-[4-(9-cyclopropyl-6-fluoro-3,4-dioxothieno[2,3-b]quinolin-7-yl)phenyl]-2-(dimethylamino)acetamide
CID 143007752
1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one
CID 118895376
7-(4-amino-3,5-difluorophenyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126717286
7-[4-(2-amino-3-hydroxypropyl)phenyl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426840
6-fluoro-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-1-methylquinolin-2-one
CID 122523129

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one?
The IUPAC name of 5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one (CID 144942095) is 5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one?
The canonical SMILES for 5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one is O=c1c2bcoc2c2ccc(-c3cc(F)c(CO)cc3F)cc2n1C1CC1.
What is the InChIKey of 5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one?
The InChIKey is VTGGTJCQUGKUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BF2NO3/c22-15-7-14(16(23)5-11(15)8-25)10-1-4-13-17(6-10)24(12-2-3-12)20(26)18-19(13)27-9-21-18/h1,4-7,9,12,25H,2-3,8H2.
What are the key properties of 5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one?
5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one has a molecular weight of 365.14 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-7-[2,5-difluoro-4-(hydroxymethyl)phenyl]-[1,3]oxaborolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 144942095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).