3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one

C27H21FN2O4 — CID 54682941

IUPAC3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(c2ccc(F)cc2)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21
InChIInChI=1S/C27H21FN2O4/c1-29-19-9-5-3-7-17(19)24(31)22(26(29)33)21(15-11-13-16(28)14-12-15)23-25(32)18-8-4-6-10-20(18)30(2)27(23)34/h3-14,21,31-32H,1-2H3
InChIKeyCNOJFDYDHZOMHX-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.12
Rot. Bonds3

About 3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one

3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54682941) has the molecular formula C27H21FN2O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID54682941
Molecular FormulaC27H21FN2O4
Molecular Weight456.47 g/mol
Exact Mass456.15
IUPAC Name3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(c2ccc(F)cc2)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21
InChIInChI=1S/C27H21FN2O4/c1-29-19-9-5-3-7-17(19)24(31)22(26(29)33)21(15-11-13-16(28)14-12-15)23-25(32)18-8-4-6-10-20(18)30(2)27(23)34/h3-14,21,31-32H,1-2H3
InChIKeyCNOJFDYDHZOMHX-UHFFFAOYSA-N
XLogP4.12
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one (CID 54682941) is 3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(C(c2ccc(F)cc2)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21.
What is the InChIKey of 3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is CNOJFDYDHZOMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4/c1-29-19-9-5-3-7-17(19)24(31)22(26(29)33)21(15-11-13-16(28)14-12-15)23-25(32)18-8-4-6-10-20(18)30(2)27(23)34/h3-14,21,31-32H,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one?
3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 456.47 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54682941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).