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

C22H18FN5O3 — CID 42623306

IUPAC5-[(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
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2nnc(N)o2)C1=O
InChIInChI=1S/C22H18FN5O3/c1-28-10-16-14(8-17-26-27-22(24)31-17)15-7-12(6-11-2-4-13(23)5-3-11)9-25-19(15)20(29)18(16)21(28)30/h2-5,7,9,29H,6,8,10H2,1H3,(H2,24,27)
InChIKeyLTLWZRZZAXFZJT-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.81
Rot. Bonds4

About 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

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 (PubChem CID 42623306) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID42623306
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name5-[(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
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2nnc(N)o2)C1=O
InChIInChI=1S/C22H18FN5O3/c1-28-10-16-14(8-17-26-27-22(24)31-17)15-7-12(6-11-2-4-13(23)5-3-11)9-25-19(15)20(29)18(16)21(28)30/h2-5,7,9,29H,6,8,10H2,1H3,(H2,24,27)
InChIKeyLTLWZRZZAXFZJT-UHFFFAOYSA-N
XLogP2.81
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2Cc2nnc(N)o2)C1=O.
What is the InChIKey of 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?
The InChIKey is LTLWZRZZAXFZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-28-10-16-14(8-17-26-27-22(24)31-17)15-7-12(6-11-2-4-13(23)5-3-11)9-25-19(15)20(29)18(16)21(28)30/h2-5,7,9,29H,6,8,10H2,1H3,(H2,24,27).
What are the key properties of 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?
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 has a molecular weight of 419.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42623306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).