methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate

C23H24FN3O4 — CID 67091141

IUPACmethyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2cc(F)cc(OCc3ccc4nc(NN)ccc4c3)c2)CCOCC1
InChIInChI=1S/C23H24FN3O4/c1-29-22(28)23(6-8-30-9-7-23)17-11-18(24)13-19(12-17)31-14-15-2-4-20-16(10-15)3-5-21(26-20)27-25/h2-5,10-13H,6-9,14,25H2,1H3,(H,26,27)
InChIKeyOPCVGWUKFGCGFW-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.46
Rot. Bonds6

About methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate

methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate (PubChem CID 67091141) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate
PubChem CID67091141
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Namemethyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2cc(F)cc(OCc3ccc4nc(NN)ccc4c3)c2)CCOCC1
InChIInChI=1S/C23H24FN3O4/c1-29-22(28)23(6-8-30-9-7-23)17-11-18(24)13-19(12-17)31-14-15-2-4-20-16(10-15)3-5-21(26-20)27-25/h2-5,10-13H,6-9,14,25H2,1H3,(H,26,27)
InChIKeyOPCVGWUKFGCGFW-UHFFFAOYSA-N
XLogP3.46
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]quinolin-2-yl]hydrazine
CID 67091055
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,2-trimethylpropanamide
CID 70104515
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea
CID 10163215
7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 52935975
3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 10275147
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea
CID 70120567
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinoxalin-2-one
CID 14985923
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea
CID 70104480
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea
CID 10204851
4-[3-fluoro-5-[(5-phenylimidazo[1,2-a]quinolin-8-yl)methoxy]phenyl]oxane-4-carboxamide
CID 24876796
6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione
CID 87336405

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate (CID 67091141) is methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate is COC(=O)C1(c2cc(F)cc(OCc3ccc4nc(NN)ccc4c3)c2)CCOCC1.
What is the InChIKey of methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate?
The InChIKey is OPCVGWUKFGCGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-29-22(28)23(6-8-30-9-7-23)17-11-18(24)13-19(12-17)31-14-15-2-4-20-16(10-15)3-5-21(26-20)27-25/h2-5,10-13H,6-9,14,25H2,1H3,(H,26,27).
What are the key properties of methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate?
methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-5-[(2-hydrazinylquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 67091141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).