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

C18H19ClF2N4O3 — CID 89475503

IUPACmethyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)c(NNC(=O)C3CCC(F)(F)CC3)nc2cc1C
InChIInChI=1S/C18H19ClF2N4O3/c1-9-7-12-13(8-11(9)17(27)28-2)22-14(19)15(23-12)24-25-16(26)10-3-5-18(20,21)6-4-10/h7-8,10H,3-6H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOTTYNQCWCRLDFI-UHFFFAOYSA-N
MW412.82 g/mol
LogP3.65
Rot. Bonds4

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

methyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate (PubChem CID 89475503) has the molecular formula C18H19ClF2N4O3 and a molecular weight of 412.82 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate
PubChem CID89475503
Molecular FormulaC18H19ClF2N4O3
Molecular Weight412.82 g/mol
Exact Mass412.11
IUPAC Namemethyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)c(NNC(=O)C3CCC(F)(F)CC3)nc2cc1C
InChIInChI=1S/C18H19ClF2N4O3/c1-9-7-12-13(8-11(9)17(27)28-2)22-14(19)15(23-12)24-25-16(26)10-3-5-18(20,21)6-4-10/h7-8,10H,3-6H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOTTYNQCWCRLDFI-UHFFFAOYSA-N
XLogP3.65
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate (CID 89475503) is methyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate is COC(=O)c1cc2nc(Cl)c(NNC(=O)C3CCC(F)(F)CC3)nc2cc1C.
What is the InChIKey of methyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate?
The InChIKey is OTTYNQCWCRLDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O3/c1-9-7-12-13(8-11(9)17(27)28-2)22-14(19)15(23-12)24-25-16(26)10-3-5-18(20,21)6-4-10/h7-8,10H,3-6H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of methyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate?
methyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate has a molecular weight of 412.82 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[2-(4,4-difluorocyclohexanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate is sourced from PubChem (CID 89475503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).