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

C16H15ClF2N4O3 — CID 88873002

IUPACmethyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)c(NNC(=O)C3CC(F)(F)C3)nc2cc1C
InChIInChI=1S/C16H15ClF2N4O3/c1-7-3-10-11(4-9(7)15(25)26-2)20-12(17)13(21-10)22-23-14(24)8-5-16(18,19)6-8/h3-4,8H,5-6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyQRHFVIGZQXUAAA-UHFFFAOYSA-N
MW384.77 g/mol
LogP2.87
Rot. Bonds4

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

methyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate (PubChem CID 88873002) has the molecular formula C16H15ClF2N4O3 and a molecular weight of 384.77 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate
PubChem CID88873002
Molecular FormulaC16H15ClF2N4O3
Molecular Weight384.77 g/mol
Exact Mass384.08
IUPAC Namemethyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)c(NNC(=O)C3CC(F)(F)C3)nc2cc1C
InChIInChI=1S/C16H15ClF2N4O3/c1-7-3-10-11(4-9(7)15(25)26-2)20-12(17)13(21-10)22-23-14(24)8-5-16(18,19)6-8/h3-4,8H,5-6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyQRHFVIGZQXUAAA-UHFFFAOYSA-N
XLogP2.87
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.77
LogP ≤ 52.87
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-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate (CID 88873002) is methyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate is COC(=O)c1cc2nc(Cl)c(NNC(=O)C3CC(F)(F)C3)nc2cc1C.
What is the InChIKey of methyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate?
The InChIKey is QRHFVIGZQXUAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O3/c1-7-3-10-11(4-9(7)15(25)26-2)20-12(17)13(21-10)22-23-14(24)8-5-16(18,19)6-8/h3-4,8H,5-6H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of methyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate?
methyl 3-chloro-2-[2-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate has a molecular weight of 384.77 g/mol, XLogP of 2.87, 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-(3,3-difluorocyclobutanecarbonyl)hydrazinyl]-7-methylquinoxaline-6-carboxylate is sourced from PubChem (CID 88873002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).