N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide

C22H19BF2N4O3 — CID 143146421

IUPACN-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3cccc(N)c3)c(C)o2)c2ccc(B(F)F)nc12
InChIInChI=1S/C22H19BF2N4O3/c1-12-19(21(30)27-11-13-4-3-5-14(26)10-13)29-22(32-12)16-6-8-17(31-2)20-15(16)7-9-18(28-20)23(24)25/h3-10H,11,26H2,1-2H3,(H,27,30)
InChIKeyPJZHBCQOIOOELA-UHFFFAOYSA-N
MW436.23 g/mol
LogP3.35
Rot. Bonds6

About N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide

N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide (PubChem CID 143146421) has the molecular formula C22H19BF2N4O3 and a molecular weight of 436.23 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide
PubChem CID143146421
Molecular FormulaC22H19BF2N4O3
Molecular Weight436.23 g/mol
Exact Mass436.15
IUPAC NameN-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3cccc(N)c3)c(C)o2)c2ccc(B(F)F)nc12
InChIInChI=1S/C22H19BF2N4O3/c1-12-19(21(30)27-11-13-4-3-5-14(26)10-13)29-22(32-12)16-6-8-17(31-2)20-15(16)7-9-18(28-20)23(24)25/h3-10H,11,26H2,1-2H3,(H,27,30)
InChIKeyPJZHBCQOIOOELA-UHFFFAOYSA-N
XLogP3.35
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide;ethanamine;ethene;(3S)-3-methylheptane
CID 143146420
5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 154546463
2-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 122175472
5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide
CID 24775909
5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 70328943
N-[(4-fluorophenyl)methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175442
5-amino-2-methoxy-N-[(3-methylphenyl)methyl]benzamide
CID 61103300
N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110412894
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 143146663
N-[(3-aminophenyl)methyl]-4-chloro-2-methoxybenzamide
CID 62500246
5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 59668325
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 143146850

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide (CID 143146421) is N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3cccc(N)c3)c(C)o2)c2ccc(B(F)F)nc12.
What is the InChIKey of N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is PJZHBCQOIOOELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BF2N4O3/c1-12-19(21(30)27-11-13-4-3-5-14(26)10-13)29-22(32-12)16-6-8-17(31-2)20-15(16)7-9-18(28-20)23(24)25/h3-10H,11,26H2,1-2H3,(H,27,30).
What are the key properties of N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide?
N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 436.23 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 143146421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).