7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one

C21H21F2N5O — CID 68891737

IUPAC7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one
SMILESCC(C)CCCc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIInChI=1S/C21H21F2N5O/c1-12(2)4-3-5-16-26-20-21(25-9-8-24-20)28(16)11-13-10-17(29)27-19-14(13)6-7-15(22)18(19)23/h6-10,12H,3-5,11H2,1-2H3,(H,27,29)
InChIKeyNRMYBTBTYBZQSS-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.97
Rot. Bonds6

About 7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one

7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one (PubChem CID 68891737) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one
PubChem CID68891737
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one
SMILESCC(C)CCCc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIInChI=1S/C21H21F2N5O/c1-12(2)4-3-5-16-26-20-21(25-9-8-24-20)28(16)11-13-10-17(29)27-19-14(13)6-7-15(22)18(19)23/h6-10,12H,3-5,11H2,1-2H3,(H,27,29)
InChIKeyNRMYBTBTYBZQSS-UHFFFAOYSA-N
XLogP3.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one (CID 68891737) is 7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one is CC(C)CCCc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12.
What is the InChIKey of 7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
The InChIKey is NRMYBTBTYBZQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-12(2)4-3-5-16-26-20-21(25-9-8-24-20)28(16)11-13-10-17(29)27-19-14(13)6-7-15(22)18(19)23/h6-10,12H,3-5,11H2,1-2H3,(H,27,29).
What are the key properties of 7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one has a molecular weight of 397.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-4-[[2-(4-methylpentyl)imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 68891737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).