5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one

C22H24FN3O4 — CID 46272884

IUPAC5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C(CCCn1c(=O)c2cccn2c2ccc(F)cc21)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H24FN3O4/c23-16-5-6-17-19(15-16)26(21(28)18-3-1-9-25(17)18)10-2-4-20(27)24-11-7-22(8-12-24)29-13-14-30-22/h1,3,5-6,9,15H,2,4,7-8,10-14H2
InChIKeyYSBUYBSSRWMUQQ-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.54
Rot. Bonds4

About 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one

5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 46272884) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one
PubChem CID46272884
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C(CCCn1c(=O)c2cccn2c2ccc(F)cc21)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H24FN3O4/c23-16-5-6-17-19(15-16)26(21(28)18-3-1-9-25(17)18)10-2-4-20(27)24-11-7-22(8-12-24)29-13-14-30-22/h1,3,5-6,9,15H,2,4,7-8,10-14H2
InChIKeyYSBUYBSSRWMUQQ-UHFFFAOYSA-N
XLogP2.54
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one (CID 46272884) is 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one is O=C(CCCn1c(=O)c2cccn2c2ccc(F)cc21)N1CCC2(CC1)OCCO2.
What is the InChIKey of 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is YSBUYBSSRWMUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c23-16-5-6-17-19(15-16)26(21(28)18-3-1-9-25(17)18)10-2-4-20(27)24-11-7-22(8-12-24)29-13-14-30-22/h1,3,5-6,9,15H,2,4,7-8,10-14H2.
What are the key properties of 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one?
5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 413.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-7-fluoropyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 46272884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).