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

C21H20FN5O2 — CID 142897022

IUPAC3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one
SMILESN/C(=C(/N)c1nc2ccc(F)cc2[nH]c1=O)c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H20FN5O2/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/h3-7,10-11H,1-2,8-9,23-24H2,(H,26,28)/b18-17+
InChIKeyOUJWBWJWXWSFCX-ISLYRVAYSA-N
MW393.42 g/mol
LogP2.04
Rot. Bonds3

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

3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one (PubChem CID 142897022) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one
PubChem CID142897022
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one
SMILESN/C(=C(/N)c1nc2ccc(F)cc2[nH]c1=O)c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H20FN5O2/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/h3-7,10-11H,1-2,8-9,23-24H2,(H,26,28)/b18-17+
InChIKeyOUJWBWJWXWSFCX-ISLYRVAYSA-N
XLogP2.04
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one with MolForge

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Related Compounds

3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one;N-methylmethanamine
CID 142897021
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
[2-(methylamino)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 145234818
6-fluoro-3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-quinoxalin-2-one
CID 142691521
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
2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 103295091
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 71690227
N-(3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051768

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?
The IUPAC name of 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one (CID 142897022) is 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one is 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?
The InChIKey is OUJWBWJWXWSFCX-ISLYRVAYSA-N. The full InChI is InChI=1S/C21H20FN5O2/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/h3-7,10-11H,1-2,8-9,23-24H2,(H,26,28)/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?
3-[(E)-1,2-diamino-2-[3-(pyrrolidine-1-carbonyl)phenyl]ethenyl]-7-fluoro-1H-quinoxalin-2-one has a molecular weight of 393.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 142897022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).