7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one

C22H19Cl2FN4O2 — CID 176997323

IUPAC7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one
SMILESC=CC(=O)N1CCC(Nc2ccc3ncc(=O)n(C)c3c2)(c2c(F)ccc(Cl)c2Cl)C1
InChIInChI=1S/C22H19Cl2FN4O2/c1-3-18(30)29-9-8-22(12-29,20-15(25)6-5-14(23)21(20)24)27-13-4-7-16-17(10-13)28(2)19(31)11-26-16/h3-7,10-11,27H,1,8-9,12H2,2H3
InChIKeyXUKONRFCUWPKPG-UHFFFAOYSA-N
MW461.32 g/mol
LogP4.11
Rot. Bonds4

About 7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one

7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one (PubChem CID 176997323) has the molecular formula C22H19Cl2FN4O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is 7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one
PubChem CID176997323
Molecular FormulaC22H19Cl2FN4O2
Molecular Weight461.32 g/mol
Exact Mass460.09
IUPAC Name7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one
SMILESC=CC(=O)N1CCC(Nc2ccc3ncc(=O)n(C)c3c2)(c2c(F)ccc(Cl)c2Cl)C1
InChIInChI=1S/C22H19Cl2FN4O2/c1-3-18(30)29-9-8-22(12-29,20-15(25)6-5-14(23)21(20)24)27-13-4-7-16-17(10-13)28(2)19(31)11-26-16/h3-7,10-11,27H,1,8-9,12H2,2H3
InChIKeyXUKONRFCUWPKPG-UHFFFAOYSA-N
XLogP4.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 176996840
2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide
CID 176997286
N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide
CID 176996835
2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane
CID 176997289
[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium
CID 176996975
6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
CID 176997319
3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde
CID 176996872
tert-butyl 3-[3-amino-5-fluoro-4-[C-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbonimidoyl]anilino]-3-(2,3-dichloro-6-fluorophenyl)pyrrolidine-1-carboxylate
CID 176996799
1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146567795
2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide
CID 177346361
1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one
CID 176997439
1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568432

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one?
The IUPAC name of 7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one (CID 176997323) is 7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one.
What is the SMILES notation for 7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one?
The canonical SMILES for 7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one is C=CC(=O)N1CCC(Nc2ccc3ncc(=O)n(C)c3c2)(c2c(F)ccc(Cl)c2Cl)C1.
What is the InChIKey of 7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one?
The InChIKey is XUKONRFCUWPKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O2/c1-3-18(30)29-9-8-22(12-29,20-15(25)6-5-14(23)21(20)24)27-13-4-7-16-17(10-13)28(2)19(31)11-26-16/h3-7,10-11,27H,1,8-9,12H2,2H3.
What are the key properties of 7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one?
7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one has a molecular weight of 461.32 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one is sourced from PubChem (CID 176997323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).