methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate

C17H16ClF2N3O3 — CID 58575015

IUPACmethyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)c(CNC(=O)C3CC(F)(F)C3)nc2cc1C
InChIInChI=1S/C17H16ClF2N3O3/c1-8-3-11-12(4-10(8)16(25)26-2)23-14(18)13(22-11)7-21-15(24)9-5-17(19,20)6-9/h3-4,9H,5-7H2,1-2H3,(H,21,24)
InChIKeyHFIDKEPLUOTMSA-UHFFFAOYSA-N
MW383.78 g/mol
LogP3.04
Rot. Bonds4

About methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate

methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate (PubChem CID 58575015) has the molecular formula C17H16ClF2N3O3 and a molecular weight of 383.78 g/mol. Its IUPAC name is methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate
PubChem CID58575015
Molecular FormulaC17H16ClF2N3O3
Molecular Weight383.78 g/mol
Exact Mass383.08
IUPAC Namemethyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)c(CNC(=O)C3CC(F)(F)C3)nc2cc1C
InChIInChI=1S/C17H16ClF2N3O3/c1-8-3-11-12(4-10(8)16(25)26-2)23-14(18)13(22-11)7-21-15(24)9-5-17(19,20)6-9/h3-4,9H,5-7H2,1-2H3,(H,21,24)
InChIKeyHFIDKEPLUOTMSA-UHFFFAOYSA-N
XLogP3.04
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate with MolForge

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Related Compounds

Methyl 3-chloro-2-methylquinoxaline-6-carboxylate
CID 131355997
Methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate
CID 58574987
Methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 77231184
Tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate
CID 86717731
Methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 87246379
Methyl 3-chloro-2-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate
CID 88540808
Methyl 3-chloro-2-(3-fluorophenyl)quinoxaline-6-carboxylate
CID 88542364
Methyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate
CID 88873002
Ethyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 118453892
methyl 2-(5-fluoro-1H-inden-2-yl)-3-(6-fluoro-1,2,3,4-tetrahydroquinolin-2-yl)quinoxaline-6-carboxylate
CID 123807772
[2-Piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 123865288
Methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;4-[4-(trifluoromethyl)phenyl]piperidine
CID 144148977

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate (CID 58575015) is methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate is COC(=O)c1cc2nc(Cl)c(CNC(=O)C3CC(F)(F)C3)nc2cc1C.
What is the InChIKey of methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate?
The InChIKey is HFIDKEPLUOTMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O3/c1-8-3-11-12(4-10(8)16(25)26-2)23-14(18)13(22-11)7-21-15(24)9-5-17(19,20)6-9/h3-4,9H,5-7H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate?
methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate has a molecular weight of 383.78 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate is sourced from PubChem (CID 58575015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).