1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one

C22H20F3N5O3 — CID 144544125

IUPAC1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one
SMILESCCCONc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCNCC4=O)nc3c2)c1F
InChIInChI=1S/C22H20F3N5O3/c1-2-7-33-29-16-9-13(23)20(24)19(21(16)25)22(32)12-3-4-14-15(8-12)28-17(10-27-14)30-6-5-26-11-18(30)31/h3-4,8-10,26,29H,2,5-7,11H2,1H3
InChIKeyINPRHJIWWJBTHB-UHFFFAOYSA-N
MW459.43 g/mol
LogP2.97
Rot. Bonds7

About 1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one

1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one (PubChem CID 144544125) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one
PubChem CID144544125
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one
SMILESCCCONc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCNCC4=O)nc3c2)c1F
InChIInChI=1S/C22H20F3N5O3/c1-2-7-33-29-16-9-13(23)20(24)19(21(16)25)22(32)12-3-4-14-15(8-12)28-17(10-27-14)30-6-5-26-11-18(30)31/h3-4,8-10,26,29H,2,5-7,11H2,1H3
InChIKeyINPRHJIWWJBTHB-UHFFFAOYSA-N
XLogP2.97
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,3-difluoro-5-hydroxyphenyl)-(3-piperazin-1-ylquinoxalin-6-yl)methanone
CID 71547456
N-[2,4-difluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]-3-fluorobenzamide
CID 89444097
4-fluoro-N-[4-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 89443751
N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71537325
N-[2,4,5-trifluoro-3-[3-[3-(hydroxymethyl)morpholin-2-yl]quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
CID 174843875
3,4-difluoro-N-[2-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 89443742
N-[2,4-difluoro-3-[3-(4-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
CID 71268652
N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71268676
N-[2,4-difluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]cyclopropanesulfonamide
CID 71538187
N-[4-fluoro-3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 172754016
1-(4-fluorophenyl)-3-[3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443737
(5-amino-2-fluorophenyl)-(3-piperazin-1-ylquinoxalin-6-yl)methanone;(5-amino-2-fluorophenyl)-(3-piperidin-1-ylquinoxalin-6-yl)methanone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
CID 159281143

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one?
The IUPAC name of 1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one (CID 144544125) is 1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one.
What is the SMILES notation for 1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one?
The canonical SMILES for 1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one is CCCONc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCNCC4=O)nc3c2)c1F.
What is the InChIKey of 1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one?
The InChIKey is INPRHJIWWJBTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-2-7-33-29-16-9-13(23)20(24)19(21(16)25)22(32)12-3-4-14-15(8-12)28-17(10-27-14)30-6-5-26-11-18(30)31/h3-4,8-10,26,29H,2,5-7,11H2,1H3.
What are the key properties of 1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one?
1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one has a molecular weight of 459.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2,3,6-trifluoro-5-(propoxyamino)benzoyl]quinoxalin-2-yl]piperazin-2-one is sourced from PubChem (CID 144544125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).