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

C34H48BF2N5O3 — CID 143146420

IUPACN-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide;ethanamine;ethene;(3S)-3-methylheptane
SMILESC=C.CCCC[C@@H](C)CC.CCN.COc1ccc(-c2nc(C(=O)NCc3cccc(N)c3)c(C)o2)c2ccc(B(F)F)nc12
InChIInChI=1S/C22H19BF2N4O3.C8H18.C2H7N.C2H4/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;1-4-6-7-8(3)5-2;1-2-3;1-2/h3-10H,11,26H2,1-2H3,(H,27,30);8H,4-7H2,1-3H3;2-3H2,1H3;1-2H2/t;8-;;/m.0../s1
InChIKeyQWKPTRADNSNUGS-ZKYCOHFOSA-N
MW623.60 g/mol
LogP7.34
Rot. Bonds10

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

N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide;ethanamine;ethene;(3S)-3-methylheptane (PubChem CID 143146420) has the molecular formula C34H48BF2N5O3 and a molecular weight of 623.60 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide;ethanamine;ethene;(3S)-3-methylheptane.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide;ethanamine;ethene;(3S)-3-methylheptane
PubChem CID143146420
Molecular FormulaC34H48BF2N5O3
Molecular Weight623.60 g/mol
Exact Mass623.38
IUPAC NameN-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide;ethanamine;ethene;(3S)-3-methylheptane
SMILESC=C.CCCC[C@@H](C)CC.CCN.COc1ccc(-c2nc(C(=O)NCc3cccc(N)c3)c(C)o2)c2ccc(B(F)F)nc12
InChIInChI=1S/C22H19BF2N4O3.C8H18.C2H7N.C2H4/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;1-4-6-7-8(3)5-2;1-2-3;1-2/h3-10H,11,26H2,1-2H3,(H,27,30);8H,4-7H2,1-3H3;2-3H2,1H3;1-2H2/t;8-;;/m.0../s1
InChIKeyQWKPTRADNSNUGS-ZKYCOHFOSA-N
XLogP7.34
TPSA129.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.60
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
CID 143146421
5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 154546463
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
2-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 122175472
5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146404
N-[(4-fluorophenyl)methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175442
5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide
CID 143146773
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-amino-2-methoxy-N-[(3-methylphenyl)methyl]benzamide
CID 61103300
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 143146663
ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate
CID 110480910

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;ethanamine;ethene;(3S)-3-methylheptane?
The IUPAC name of 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) is N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide;ethanamine;ethene;(3S)-3-methylheptane.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide;ethanamine;ethene;(3S)-3-methylheptane?
The canonical SMILES for N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide;ethanamine;ethene;(3S)-3-methylheptane is C=C.CCCC[C@@H](C)CC.CCN.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;ethanamine;ethene;(3S)-3-methylheptane?
The InChIKey is QWKPTRADNSNUGS-ZKYCOHFOSA-N. The full InChI is InChI=1S/C22H19BF2N4O3.C8H18.C2H7N.C2H4/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;1-4-6-7-8(3)5-2;1-2-3;1-2/h3-10H,11,26H2,1-2H3,(H,27,30);8H,4-7H2,1-3H3;2-3H2,1H3;1-2H2/t;8-;;/m.0../s1.
What are the key properties of N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide;ethanamine;ethene;(3S)-3-methylheptane?
N-[(3-aminophenyl)methyl]-2-(2-difluoroboranyl-8-methoxyquinolin-5-yl)-5-methyl-1,3-oxazole-4-carboxamide;ethanamine;ethene;(3S)-3-methylheptane has a molecular weight of 623.60 g/mol, XLogP of 7.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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;ethanamine;ethene;(3S)-3-methylheptane is sourced from PubChem (CID 143146420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).