N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide

C35H39BFN3O5 — CID 90048375

IUPACN'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide
SMILESCCCc1ccccc1CCNC(=O)C(=O)Nc1ccc(Oc2ccbc3cc(OCC4CCNCC4)c(OC)cc23)c(F)c1
InChIInChI=1S/C35H39BFN3O5/c1-3-6-24-7-4-5-8-25(24)14-18-39-34(41)35(42)40-26-9-10-31(29(37)19-26)45-30-11-15-36-28-21-33(32(43-2)20-27(28)30)44-22-23-12-16-38-17-13-23/h4-5,7-11,15,19-21,23,38H,3,6,12-14,16-18,22H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyWQZZGGBWXYLXKX-UHFFFAOYSA-N
MW611.52 g/mol
LogP5.75
Rot. Bonds12

About N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide

N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide (PubChem CID 90048375) has the molecular formula C35H39BFN3O5 and a molecular weight of 611.52 g/mol. Its IUPAC name is N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide
PubChem CID90048375
Molecular FormulaC35H39BFN3O5
Molecular Weight611.52 g/mol
Exact Mass611.30
IUPAC NameN'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide
SMILESCCCc1ccccc1CCNC(=O)C(=O)Nc1ccc(Oc2ccbc3cc(OCC4CCNCC4)c(OC)cc23)c(F)c1
InChIInChI=1S/C35H39BFN3O5/c1-3-6-24-7-4-5-8-25(24)14-18-39-34(41)35(42)40-26-9-10-31(29(37)19-26)45-30-11-15-36-28-21-33(32(43-2)20-27(28)30)44-22-23-12-16-38-17-13-23/h4-5,7-11,15,19-21,23,38H,3,6,12-14,16-18,22H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyWQZZGGBWXYLXKX-UHFFFAOYSA-N
XLogP5.75
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.52
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide?
The IUPAC name of N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide (CID 90048375) is N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide?
The canonical SMILES for N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide is CCCc1ccccc1CCNC(=O)C(=O)Nc1ccc(Oc2ccbc3cc(OCC4CCNCC4)c(OC)cc23)c(F)c1.
What is the InChIKey of N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide?
The InChIKey is WQZZGGBWXYLXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39BFN3O5/c1-3-6-24-7-4-5-8-25(24)14-18-39-34(41)35(42)40-26-9-10-31(29(37)19-26)45-30-11-15-36-28-21-33(32(43-2)20-27(28)30)44-22-23-12-16-38-17-13-23/h4-5,7-11,15,19-21,23,38H,3,6,12-14,16-18,22H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide?
N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide has a molecular weight of 611.52 g/mol, XLogP of 5.75, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[[6-methoxy-7-(piperidin-4-ylmethoxy)-1-benzoborinin-4-yl]oxy]phenyl]-N-[2-(2-propylphenyl)ethyl]oxamide is sourced from PubChem (CID 90048375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).