(2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one

C29H44F2N4O4 — CID 122576105

IUPAC(2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one
SMILESCOc1ccc2c(c1)NC(O[C@H]1CN(C(=O)[C@@H](NO)C(C)(C)C)C[C@@H]1C)C(C(F)(F)CCCC[C@@H]1CC1C)=N2
InChIInChI=1S/C29H44F2N4O4/c1-17-13-19(17)9-7-8-12-29(30,31)24-26(33-22-14-20(38-6)10-11-21(22)32-24)39-23-16-35(15-18(23)2)27(36)25(34-37)28(3,4)5/h10-11,14,17-19,23,25-26,33-34,37H,7-9,12-13,15-16H2,1-6H3/t17?,18-,19+,23-,25+,26?/m0/s1
InChIKeyGECXBJNKNMWMIN-CBYAOADCSA-N
MW550.69 g/mol
LogP5.63
Rot. Bonds11

About (2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one

(2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one (PubChem CID 122576105) has the molecular formula C29H44F2N4O4 and a molecular weight of 550.69 g/mol. Its IUPAC name is (2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one
PubChem CID122576105
Molecular FormulaC29H44F2N4O4
Molecular Weight550.69 g/mol
Exact Mass550.33
IUPAC Name(2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one
SMILESCOc1ccc2c(c1)NC(O[C@H]1CN(C(=O)[C@@H](NO)C(C)(C)C)C[C@@H]1C)C(C(F)(F)CCCC[C@@H]1CC1C)=N2
InChIInChI=1S/C29H44F2N4O4/c1-17-13-19(17)9-7-8-12-29(30,31)24-26(33-22-14-20(38-6)10-11-21(22)32-24)39-23-16-35(15-18(23)2)27(36)25(34-37)28(3,4)5/h10-11,14,17-19,23,25-26,33-34,37H,7-9,12-13,15-16H2,1-6H3/t17?,18-,19+,23-,25+,26?/m0/s1
InChIKeyGECXBJNKNMWMIN-CBYAOADCSA-N
XLogP5.63
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one (CID 122576105) is (2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one is COc1ccc2c(c1)NC(O[C@H]1CN(C(=O)[C@@H](NO)C(C)(C)C)C[C@@H]1C)C(C(F)(F)CCCC[C@@H]1CC1C)=N2.
What is the InChIKey of (2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one?
The InChIKey is GECXBJNKNMWMIN-CBYAOADCSA-N. The full InChI is InChI=1S/C29H44F2N4O4/c1-17-13-19(17)9-7-8-12-29(30,31)24-26(33-22-14-20(38-6)10-11-21(22)32-24)39-23-16-35(15-18(23)2)27(36)25(34-37)28(3,4)5/h10-11,14,17-19,23,25-26,33-34,37H,7-9,12-13,15-16H2,1-6H3/t17?,18-,19+,23-,25+,26?/m0/s1.
What are the key properties of (2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one?
(2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one has a molecular weight of 550.69 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 122576105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).