2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol

C22H14F2N2O5 — CID 163823302

IUPAC2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol
SMILESCc1cc(-c2cc3c4c(ccc3o2)O[C@@H](C#CO)CO4)c2ncc(OC(F)F)nc2c1
InChIInChI=1S/C22H14F2N2O5/c1-11-6-13(20-15(7-11)26-19(9-25-20)31-22(23)24)18-8-14-16(30-18)2-3-17-21(14)28-10-12(29-17)4-5-27/h2-3,6-9,12,22,27H,10H2,1H3/t12-/m0/s1
InChIKeyNXGQFXXYLRZICJ-LBPRGKRZSA-N
MW424.36 g/mol
LogP4.43
Rot. Bonds3

About 2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol

2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol (PubChem CID 163823302) has the molecular formula C22H14F2N2O5 and a molecular weight of 424.36 g/mol. Its IUPAC name is 2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol.

Molecular Properties

Compound Name2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol
PubChem CID163823302
Molecular FormulaC22H14F2N2O5
Molecular Weight424.36 g/mol
Exact Mass424.09
IUPAC Name2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol
SMILESCc1cc(-c2cc3c4c(ccc3o2)O[C@@H](C#CO)CO4)c2ncc(OC(F)F)nc2c1
InChIInChI=1S/C22H14F2N2O5/c1-11-6-13(20-15(7-11)26-19(9-25-20)31-22(23)24)18-8-14-16(30-18)2-3-17-21(14)28-10-12(29-17)4-5-27/h2-3,6-9,12,22,27H,10H2,1H3/t12-/m0/s1
InChIKeyNXGQFXXYLRZICJ-LBPRGKRZSA-N
XLogP4.43
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol?
The IUPAC name of 2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol (CID 163823302) is 2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol.
What is the SMILES notation for 2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol?
The canonical SMILES for 2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol is Cc1cc(-c2cc3c4c(ccc3o2)O[C@@H](C#CO)CO4)c2ncc(OC(F)F)nc2c1.
What is the InChIKey of 2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol?
The InChIKey is NXGQFXXYLRZICJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H14F2N2O5/c1-11-6-13(20-15(7-11)26-19(9-25-20)31-22(23)24)18-8-14-16(30-18)2-3-17-21(14)28-10-12(29-17)4-5-27/h2-3,6-9,12,22,27H,10H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol?
2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol has a molecular weight of 424.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-8-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-3-yl]ethynol is sourced from PubChem (CID 163823302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).