3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one

C19H23F3N2O4 — CID 122576126

IUPAC3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(CCCCC[C@@H]3C[C@@]3(CC(F)(F)F)OO)c(=O)[nH]c2c1
InChIInChI=1S/C19H23F3N2O4/c1-27-13-7-8-14-16(9-13)24-17(25)15(23-14)6-4-2-3-5-12-10-18(12,28-26)11-19(20,21)22/h7-9,12,26H,2-6,10-11H2,1H3,(H,24,25)/t12-,18+/m1/s1
InChIKeyNFYTWOYIKGLNTB-XIKOKIGWSA-N
MW400.40 g/mol
LogP4.24
Rot. Bonds9

About 3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one

3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one (PubChem CID 122576126) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
PubChem CID122576126
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(CCCCC[C@@H]3C[C@@]3(CC(F)(F)F)OO)c(=O)[nH]c2c1
InChIInChI=1S/C19H23F3N2O4/c1-27-13-7-8-14-16(9-13)24-17(25)15(23-14)6-4-2-3-5-12-10-18(12,28-26)11-19(20,21)22/h7-9,12,26H,2-6,10-11H2,1H3,(H,24,25)/t12-,18+/m1/s1
InChIKeyNFYTWOYIKGLNTB-XIKOKIGWSA-N
XLogP4.24
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.24
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-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The IUPAC name of 3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one (CID 122576126) is 3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one is COc1ccc2nc(CCCCC[C@@H]3C[C@@]3(CC(F)(F)F)OO)c(=O)[nH]c2c1.
What is the InChIKey of 3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The InChIKey is NFYTWOYIKGLNTB-XIKOKIGWSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-27-13-7-8-14-16(9-13)24-17(25)15(23-14)6-4-2-3-5-12-10-18(12,28-26)11-19(20,21)22/h7-9,12,26H,2-6,10-11H2,1H3,(H,24,25)/t12-,18+/m1/s1.
What are the key properties of 3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
3-[5-[(1R,2S)-2-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one has a molecular weight of 400.40 g/mol, XLogP of 4.24, 9 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-hydroperoxy-2-(2,2,2-trifluoroethyl)cyclopropyl]pentyl]-7-methoxy-1H-quinoxalin-2-one is sourced from PubChem (CID 122576126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).