methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate

C19H20ClF2N3O3 — CID 58574987

IUPACmethyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)c(CNC(=O)C3CCC(F)(F)CC3)nc2cc1C
InChIInChI=1S/C19H20ClF2N3O3/c1-10-7-13-14(8-12(10)18(27)28-2)25-16(20)15(24-13)9-23-17(26)11-3-5-19(21,22)6-4-11/h7-8,11H,3-6,9H2,1-2H3,(H,23,26)
InChIKeyMFDMWIPQFMFFIG-UHFFFAOYSA-N
MW411.84 g/mol
LogP3.82
Rot. Bonds4

About methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate

methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate (PubChem CID 58574987) has the molecular formula C19H20ClF2N3O3 and a molecular weight of 411.84 g/mol. Its IUPAC name is methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate
PubChem CID58574987
Molecular FormulaC19H20ClF2N3O3
Molecular Weight411.84 g/mol
Exact Mass411.12
IUPAC Namemethyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)c(CNC(=O)C3CCC(F)(F)CC3)nc2cc1C
InChIInChI=1S/C19H20ClF2N3O3/c1-10-7-13-14(8-12(10)18(27)28-2)25-16(20)15(24-13)9-23-17(26)11-3-5-19(21,22)6-4-11/h7-8,11H,3-6,9H2,1-2H3,(H,23,26)
InChIKeyMFDMWIPQFMFFIG-UHFFFAOYSA-N
XLogP3.82
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

11-(2-Dimethylamino-ethylcarbamoyl)-benzo[a]phenazine-4-carboxylic acid methyl ester
CID 11825587
4-[(Quinoxaline-6-carbonyl)-amino]-benzoic acid methyl ester
CID 873016
Methyl 3-chloro-2-methylquinoxaline-6-carboxylate
CID 131355997
Methyl 4-(quinoxaline-6-carbonylcarbamoylamino)-2-(trifluoromethyl)benzoate
CID 22647704
Methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate
CID 58575015
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-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate
CID 89475503
Ethyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 118453892

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate (CID 58574987) is methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate is COC(=O)c1cc2nc(Cl)c(CNC(=O)C3CCC(F)(F)CC3)nc2cc1C.
What is the InChIKey of methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate?
The InChIKey is MFDMWIPQFMFFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N3O3/c1-10-7-13-14(8-12(10)18(27)28-2)25-16(20)15(24-13)9-23-17(26)11-3-5-19(21,22)6-4-11/h7-8,11H,3-6,9H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate?
methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate has a molecular weight of 411.84 g/mol, XLogP of 3.82, 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-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate is sourced from PubChem (CID 58574987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).