3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one

C22H17FN4O4 — CID 135875590

IUPAC3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2noc(=O)[nH]2)C1=O
InChIInChI=1S/C22H17FN4O4/c1-27-10-16-14(8-17-25-22(30)31-26-17)15-7-12(6-11-2-4-13(23)5-3-11)9-24-19(15)20(28)18(16)21(27)29/h2-5,7,9,28H,6,8,10H2,1H3,(H,25,26,30)
InChIKeyHLFAIUWFDKRYRY-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.52
Rot. Bonds4

About 3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135875590) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135875590
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2noc(=O)[nH]2)C1=O
InChIInChI=1S/C22H17FN4O4/c1-27-10-16-14(8-17-25-22(30)31-26-17)15-7-12(6-11-2-4-13(23)5-3-11)9-24-19(15)20(28)18(16)21(27)29/h2-5,7,9,28H,6,8,10H2,1H3,(H,25,26,30)
InChIKeyHLFAIUWFDKRYRY-UHFFFAOYSA-N
XLogP2.52
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

5-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623306
N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide
CID 143809709
3,7-bis[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 136613774
[1-(dimethylamino)-3-[1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]cyclopropyl]-3-oxopropylidene]-dimethylazanium
CID 71011681
2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanimidamide;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide
CID 172964585
5-[ethyl(methylsulfanyl)amino]-7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 143584265
N'-acetyl-2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetohydrazide;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid
CID 158119880
2-aminoethanesulfonamide;2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-(2-sulfamoylethyl)acetamide;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid
CID 157084623
ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid
CID 143809704
5-[dimethylsulfamoyl(methyl)amino]-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;5-[dimethylsulfamoyl(methyl)amino]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-5-[methyl(methylsulfamoyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinoline
CID 157269890
2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-(1,3-thiazol-2-yl)acetamide;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid;1,3-thiazol-2-amine
CID 158246990
3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-5-(morpholine-4-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58000042

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 135875590) is 3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2noc(=O)[nH]2)C1=O.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HLFAIUWFDKRYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c1-27-10-16-14(8-17-25-22(30)31-26-17)15-7-12(6-11-2-4-13(23)5-3-11)9-24-19(15)20(28)18(16)21(27)29/h2-5,7,9,28H,6,8,10H2,1H3,(H,25,26,30).
What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 420.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135875590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).