N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

C33H34BrFN4O6 — CID 135350011

IUPACN-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1ccc(Br)cc1CCNC(=O)C(=O)Nc1ccc(Oc2ccnc3c(OC)c(OCC4CCNCC4)ccc23)c(F)c1
InChIInChI=1S/C33H34BrFN4O6/c1-42-26-6-3-22(34)17-21(26)11-15-38-32(40)33(41)39-23-4-7-28(25(35)18-23)45-27-12-16-37-30-24(27)5-8-29(31(30)43-2)44-19-20-9-13-36-14-10-20/h3-8,12,16-18,20,36H,9-11,13-15,19H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyTXERMEVWRGNBBG-UHFFFAOYSA-N
MW681.56 g/mol
LogP5.62
Rot. Bonds11

About N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 135350011) has the molecular formula C33H34BrFN4O6 and a molecular weight of 681.56 g/mol. Its IUPAC name is N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
PubChem CID135350011
Molecular FormulaC33H34BrFN4O6
Molecular Weight681.56 g/mol
Exact Mass680.16
IUPAC NameN-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1ccc(Br)cc1CCNC(=O)C(=O)Nc1ccc(Oc2ccnc3c(OC)c(OCC4CCNCC4)ccc23)c(F)c1
InChIInChI=1S/C33H34BrFN4O6/c1-42-26-6-3-22(34)17-21(26)11-15-38-32(40)33(41)39-23-4-7-28(25(35)18-23)45-27-12-16-37-30-24(27)5-8-29(31(30)43-2)44-19-20-9-13-36-14-10-20/h3-8,12,16-18,20,36H,9-11,13-15,19H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyTXERMEVWRGNBBG-UHFFFAOYSA-N
XLogP5.62
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.56
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350072
N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-(2-phenylethyl)oxamide
CID 135350055
N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350241
N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-phenacyloxamide
CID 135350103
N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide
CID 135350107
N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 135350119
N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 58830562
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide
CID 58830571
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-hexyloxamide
CID 143025998
N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 167073128
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide
CID 118612189
methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
CID 115142532

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 135350011) is N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.
What is the SMILES notation for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The canonical SMILES for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1ccc(Br)cc1CCNC(=O)C(=O)Nc1ccc(Oc2ccnc3c(OC)c(OCC4CCNCC4)ccc23)c(F)c1.
What is the InChIKey of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The InChIKey is TXERMEVWRGNBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BrFN4O6/c1-42-26-6-3-22(34)17-21(26)11-15-38-32(40)33(41)39-23-4-7-28(25(35)18-23)45-27-12-16-37-30-24(27)5-8-29(31(30)43-2)44-19-20-9-13-36-14-10-20/h3-8,12,16-18,20,36H,9-11,13-15,19H2,1-2H3,(H,38,40)(H,39,41).
What are the key properties of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 681.56 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 135350011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).