8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide

C21H26BFN2O5 — CID 72683583

IUPAC8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide
SMILESCC1(C)OB(c2cc(C(=O)NC3CCOCC3O)nc3c(F)cccc23)OC1(C)C
InChIInChI=1S/C21H26BFN2O5/c1-20(2)21(3,4)30-22(29-20)13-10-16(24-18-12(13)6-5-7-14(18)23)19(27)25-15-8-9-28-11-17(15)26/h5-7,10,15,17,26H,8-9,11H2,1-4H3,(H,25,27)
InChIKeySEZOWJSYJJAWHP-UHFFFAOYSA-N
MW416.26 g/mol
LogP1.55
Rot. Bonds3

About 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide

8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide (PubChem CID 72683583) has the molecular formula C21H26BFN2O5 and a molecular weight of 416.26 g/mol. Its IUPAC name is 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide
PubChem CID72683583
Molecular FormulaC21H26BFN2O5
Molecular Weight416.26 g/mol
Exact Mass416.19
IUPAC Name8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide
SMILESCC1(C)OB(c2cc(C(=O)NC3CCOCC3O)nc3c(F)cccc23)OC1(C)C
InChIInChI=1S/C21H26BFN2O5/c1-20(2)21(3,4)30-22(29-20)13-10-16(24-18-12(13)6-5-7-14(18)23)19(27)25-15-8-9-28-11-17(15)26/h5-7,10,15,17,26H,8-9,11H2,1-4H3,(H,25,27)
InChIKeySEZOWJSYJJAWHP-UHFFFAOYSA-N
XLogP1.55
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-methyl-N-(4-oxooxolan-3-yl)-2-(quinolin-2-ylformamido)pentanamide
CID 10499322
[(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 11710784
N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
CID 4779690
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-4-oxooxolan-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide
CID 44303267
N-[(2R)-4-methyl-1-oxo-1-[[(3R)-4-oxooxolan-3-yl]amino]pentan-2-yl]quinoline-2-carboxamide
CID 44303687
6-fluoro-4-(2-fluoroanilino)-N-[(2R)-3-hydroxy-2-methoxypropyl]quinoline-2-carboxamide
CID 168277664
N-[(2R)-2,3-dihydroxypropyl]-4-(2-fluoroanilino)-6-methylquinoline-2-carboxamide
CID 168284403
N-[(1S)-1-[[(1S,2S)-4-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-hydroxy-1-isobutyl-4-oxo-butyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide
CID 471369
7-fluoro-2-methyl-N-[(3R,4R)-4-morpholin-4-yloxolan-3-yl]quinoline-4-carboxamide
CID 70773805
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 110107984
1,5-anhydro-3-{[(2-cyclopropylquinolin-4-yl)carbonyl]amino}-2,3-dideoxy-4-O-(2-hydroxyethyl)-D-threo-pentitol
CID 91761737
US10072003, Example 15-1A
CID 118913266

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide?
The IUPAC name of 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide (CID 72683583) is 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide.
What is the SMILES notation for 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide?
The canonical SMILES for 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide is CC1(C)OB(c2cc(C(=O)NC3CCOCC3O)nc3c(F)cccc23)OC1(C)C.
What is the InChIKey of 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide?
The InChIKey is SEZOWJSYJJAWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BFN2O5/c1-20(2)21(3,4)30-22(29-20)13-10-16(24-18-12(13)6-5-7-14(18)23)19(27)25-15-8-9-28-11-17(15)26/h5-7,10,15,17,26H,8-9,11H2,1-4H3,(H,25,27).
What are the key properties of 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide?
8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide has a molecular weight of 416.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxamide is sourced from PubChem (CID 72683583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).