N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

C33H34BrFN4O6 — CID 68806347

IUPACN'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1cc2c(Oc3ccc(N(CCc4c(Br)cccc4OC)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
InChIInChI=1S/C33H34BrFN4O6/c1-42-27-5-3-4-24(34)22(27)11-15-39(33(41)32(36)40)21-6-7-29(25(35)16-21)45-28-10-14-38-26-18-31(30(43-2)17-23(26)28)44-19-20-8-12-37-13-9-20/h3-7,10,14,16-18,20,37H,8-9,11-13,15,19H2,1-2H3,(H2,36,40)
InChIKeyCYLXBEFNXOIJPG-UHFFFAOYSA-N
MW681.56 g/mol
LogP5.39
Rot. Bonds11

About N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 68806347) has the molecular formula C33H34BrFN4O6 and a molecular weight of 681.56 g/mol. Its IUPAC name is N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

Compound NameN'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
PubChem CID68806347
Molecular FormulaC33H34BrFN4O6
Molecular Weight681.56 g/mol
Exact Mass680.16
IUPAC NameN'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1cc2c(Oc3ccc(N(CCc4c(Br)cccc4OC)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
InChIInChI=1S/C33H34BrFN4O6/c1-42-27-5-3-4-24(34)22(27)11-15-39(33(41)32(36)40)21-6-7-29(25(35)16-21)45-28-10-14-38-26-18-31(30(43-2)17-23(26)28)44-19-20-8-12-37-13-9-20/h3-7,10,14,16-18,20,37H,8-9,11-13,15,19H2,1-2H3,(H2,36,40)
InChIKeyCYLXBEFNXOIJPG-UHFFFAOYSA-N
XLogP5.39
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 154254234
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide
CID 154065544
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxamide
CID 154196655
N'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 68808317
N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 154213361
N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 68806917
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide
CID 68806179
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide
CID 68806238
N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350269
N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide
CID 66677912
3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyaniline
CID 67519530
N-ethyl-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-methyloxamide
CID 67458270

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The IUPAC name of N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 68806347) is N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.
What is the SMILES notation for N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The canonical SMILES for N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1cc2c(Oc3ccc(N(CCc4c(Br)cccc4OC)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1.
What is the InChIKey of N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The InChIKey is CYLXBEFNXOIJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BrFN4O6/c1-42-27-5-3-4-24(34)22(27)11-15-39(33(41)32(36)40)21-6-7-29(25(35)16-21)45-28-10-14-38-26-18-31(30(43-2)17-23(26)28)44-19-20-8-12-37-13-9-20/h3-7,10,14,16-18,20,37H,8-9,11-13,15,19H2,1-2H3,(H2,36,40).
What are the key properties of N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 681.56 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 68806347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).