N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

C21H21BN2O4 — CID 146081535

IUPACN-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESCCc1cc(=O)c2cc(NC(=O)CCc3cccc4c3B(O)OC4)ccc2[nH]1
InChIInChI=1S/C21H21BN2O4/c1-2-15-11-19(25)17-10-16(7-8-18(17)23-15)24-20(26)9-6-13-4-3-5-14-12-28-22(27)21(13)14/h3-5,7-8,10-11,27H,2,6,9,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyKMKFUXZXOFXBGE-UHFFFAOYSA-N
MW376.22 g/mol
LogP1.88
Rot. Bonds5

About N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 146081535) has the molecular formula C21H21BN2O4 and a molecular weight of 376.22 g/mol. Its IUPAC name is N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID146081535
Molecular FormulaC21H21BN2O4
Molecular Weight376.22 g/mol
Exact Mass376.16
IUPAC NameN-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESCCc1cc(=O)c2cc(NC(=O)CCc3cccc4c3B(O)OC4)ccc2[nH]1
InChIInChI=1S/C21H21BN2O4/c1-2-15-11-19(25)17-10-16(7-8-18(17)23-15)24-20(26)9-6-13-4-3-5-14-12-28-22(27)21(13)14/h3-5,7-8,10-11,27H,2,6,9,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyKMKFUXZXOFXBGE-UHFFFAOYSA-N
XLogP1.88
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155531287
N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-2-phenylsulfanylacetamide
CID 75401152
3-(2-methylphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 110724040
(3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97259994
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
CID 67346877
N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-5-fluoropyridine-3-carboxamide
CID 75501253
(2S)-4-benzyl-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)morpholine-2-carboxamide
CID 97259995
(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol
CID 24966978
6-tert-butyl-2-ethyl-1H-quinolin-4-one
CID 43668294
N-(2-methyl-4-oxo-1H-quinolin-6-yl)-2-phenoxyacetamide
CID 39848963
6-ethoxy-2-ethyl-1H-quinolin-4-one
CID 43668050
N-(3-chlorophenyl)-2-[(6-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]acetamide
CID 46355603

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 146081535) is N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is CCc1cc(=O)c2cc(NC(=O)CCc3cccc4c3B(O)OC4)ccc2[nH]1.
What is the InChIKey of N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is KMKFUXZXOFXBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BN2O4/c1-2-15-11-19(25)17-10-16(7-8-18(17)23-15)24-20(26)9-6-13-4-3-5-14-12-28-22(27)21(13)14/h3-5,7-8,10-11,27H,2,6,9,12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 376.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 146081535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).