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

C24H20FN3O3 — CID 42623474

IUPAC3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCc1cnc(Cc2c3c(c(O)c4ncc(Cc5ccc(F)cc5)cc24)C(=O)N(C)C3)o1
InChIInChI=1S/C24H20FN3O3/c1-13-10-26-20(31-13)9-17-18-8-15(7-14-3-5-16(25)6-4-14)11-27-22(18)23(29)21-19(17)12-28(2)24(21)30/h3-6,8,10-11,29H,7,9,12H2,1-2H3
InChIKeyUPIUAIUUCRGHOX-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.14
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 42623474) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID42623474
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCc1cnc(Cc2c3c(c(O)c4ncc(Cc5ccc(F)cc5)cc24)C(=O)N(C)C3)o1
InChIInChI=1S/C24H20FN3O3/c1-13-10-26-20(31-13)9-17-18-8-15(7-14-3-5-16(25)6-4-14)11-27-22(18)23(29)21-19(17)12-28(2)24(21)30/h3-6,8,10-11,29H,7,9,12H2,1-2H3
InChIKeyUPIUAIUUCRGHOX-UHFFFAOYSA-N
XLogP4.14
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one (CID 42623474) is 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one is Cc1cnc(Cc2c3c(c(O)c4ncc(Cc5ccc(F)cc5)cc24)C(=O)N(C)C3)o1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is UPIUAIUUCRGHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-13-10-26-20(31-13)9-17-18-8-15(7-14-3-5-16(25)6-4-14)11-27-22(18)23(29)21-19(17)12-28(2)24(21)30/h3-6,8,10-11,29H,7,9,12H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 417.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,3-oxazol-2-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 42623474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).