3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one

C19H24F2N2O4 — CID 122576157

IUPAC3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(CCCCC[C@@H]3C[C@@]3(CC(F)F)OO)c(=O)[nH]c2c1
InChIInChI=1S/C19H24F2N2O4/c1-26-13-7-8-14-16(9-13)23-18(24)15(22-14)6-4-2-3-5-12-10-19(12,27-25)11-17(20)21/h7-9,12,17,25H,2-6,10-11H2,1H3,(H,23,24)/t12-,19+/m1/s1
InChIKeyUZHRIVFQJSPCGI-BLVKFPJESA-N
MW382.41 g/mol
LogP3.94
Rot. Bonds10

About 3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one

3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one (PubChem CID 122576157) has the molecular formula C19H24F2N2O4 and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
PubChem CID122576157
Molecular FormulaC19H24F2N2O4
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(CCCCC[C@@H]3C[C@@]3(CC(F)F)OO)c(=O)[nH]c2c1
InChIInChI=1S/C19H24F2N2O4/c1-26-13-7-8-14-16(9-13)23-18(24)15(22-14)6-4-2-3-5-12-10-19(12,27-25)11-17(20)21/h7-9,12,17,25H,2-6,10-11H2,1H3,(H,23,24)/t12-,19+/m1/s1
InChIKeyUZHRIVFQJSPCGI-BLVKFPJESA-N
XLogP3.94
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one (CID 122576157) is 3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one is COc1ccc2nc(CCCCC[C@@H]3C[C@@]3(CC(F)F)OO)c(=O)[nH]c2c1.
What is the InChIKey of 3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The InChIKey is UZHRIVFQJSPCGI-BLVKFPJESA-N. The full InChI is InChI=1S/C19H24F2N2O4/c1-26-13-7-8-14-16(9-13)23-18(24)15(22-14)6-4-2-3-5-12-10-19(12,27-25)11-17(20)21/h7-9,12,17,25H,2-6,10-11H2,1H3,(H,23,24)/t12-,19+/m1/s1.
What are the key properties of 3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one has a molecular weight of 382.41 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-2-(2,2-difluoroethyl)-2-hydroperoxycyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one is sourced from PubChem (CID 122576157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).