3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine

C23H27FN6O2 — CID 142897021

IUPAC3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine
SMILESCNC.N/C(=C(/N)c1nc2ccc(F)cc2[nH]c1=O)c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H20FN5O2.C2H7N/c22-14-6-7-15-16(11-14)26-20(28)19(25-15)18(24)17(23)12-4-3-5-13(10-12)21(29)27-8-1-2-9-27;1-3-2/h3-7,10-11H,1-2,8-9,23-24H2,(H,26,28);3H,1-2H3/b18-17+;
InChIKeyJROJBHXODBESTE-ZAGWXBKKSA-N
MW438.51 g/mol
LogP1.88
Rot. Bonds3

About 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine

3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine (PubChem CID 142897021) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine.

Molecular Properties

Compound Name3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine
PubChem CID142897021
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine
SMILESCNC.N/C(=C(/N)c1nc2ccc(F)cc2[nH]c1=O)c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H20FN5O2.C2H7N/c22-14-6-7-15-16(11-14)26-20(28)19(25-15)18(24)17(23)12-4-3-5-13(10-12)21(29)27-8-1-2-9-27;1-3-2/h3-7,10-11H,1-2,8-9,23-24H2,(H,26,28);3H,1-2H3/b18-17+;
InChIKeyJROJBHXODBESTE-ZAGWXBKKSA-N
XLogP1.88
TPSA130.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one
CID 142897022
[2-(methylamino)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 145234818
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
6-fluoro-3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-quinoxalin-2-one
CID 142691521
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 103295091
3-(azacyclotridecane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
CID 66718983
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
3-(azecane-1-carbonyl)benzamide
CID 66696565
N-(3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051768
(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 158843175

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine?
The IUPAC name of 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine (CID 142897021) is 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine.
What is the SMILES notation for 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine?
The canonical SMILES for 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine is CNC.N/C(=C(/N)c1nc2ccc(F)cc2[nH]c1=O)c1cccc(C(=O)N2CCCC2)c1.
What is the InChIKey of 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine?
The InChIKey is JROJBHXODBESTE-ZAGWXBKKSA-N. The full InChI is InChI=1S/C21H20FN5O2.C2H7N/c22-14-6-7-15-16(11-14)26-20(28)19(25-15)18(24)17(23)12-4-3-5-13(10-12)21(29)27-8-1-2-9-27;1-3-2/h3-7,10-11H,1-2,8-9,23-24H2,(H,26,28);3H,1-2H3/b18-17+;.
What are the key properties of 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine?
3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine has a molecular weight of 438.51 g/mol, XLogP of 1.88, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine is sourced from PubChem (CID 142897021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).