7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one

C22H22FN5O — CID 171776862

IUPAC7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESCc1cnc(C2=CCN(Cc3ccc4c(c3)[nH]c(=O)c3c(F)ccn34)CC2)n1C
InChIInChI=1S/C22H22FN5O/c1-14-12-24-21(26(14)2)16-5-8-27(9-6-16)13-15-3-4-19-18(11-15)25-22(29)20-17(23)7-10-28(19)20/h3-5,7,10-12H,6,8-9,13H2,1-2H3,(H,25,29)
InChIKeyXDJAOKKXPQYGFK-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.25
Rot. Bonds3

About 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one

7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 171776862) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one
PubChem CID171776862
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESCc1cnc(C2=CCN(Cc3ccc4c(c3)[nH]c(=O)c3c(F)ccn34)CC2)n1C
InChIInChI=1S/C22H22FN5O/c1-14-12-24-21(26(14)2)16-5-8-27(9-6-16)13-15-3-4-19-18(11-15)25-22(29)20-17(23)7-10-28(19)20/h3-5,7,10-12H,6,8-9,13H2,1-2H3,(H,25,29)
InChIKeyXDJAOKKXPQYGFK-UHFFFAOYSA-N
XLogP3.25
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one (CID 171776862) is 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one is Cc1cnc(C2=CCN(Cc3ccc4c(c3)[nH]c(=O)c3c(F)ccn34)CC2)n1C.
What is the InChIKey of 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is XDJAOKKXPQYGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-14-12-24-21(26(14)2)16-5-8-27(9-6-16)13-15-3-4-19-18(11-15)25-22(29)20-17(23)7-10-28(19)20/h3-5,7,10-12H,6,8-9,13H2,1-2H3,(H,25,29).
What are the key properties of 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one?
7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 391.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1,5-dimethylimidazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-fluoro-5H-pyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 171776862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).