7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid

C23H23ClFNO4 — CID 11539270

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid
SMILESCC(C)(C)[C@@H](CO)c1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C23H23ClFNO4/c1-23(2,3)17(12-27)15-10-16(22(29)30)21(28)26-11-13(7-8-19(15)26)9-14-5-4-6-18(24)20(14)25/h4-8,10-11,17,27H,9,12H2,1-3H3,(H,29,30)/t17-/m0/s1
InChIKeyYVHKXWXGFNJUBR-KRWDZBQOSA-N
MW431.89 g/mol
LogP4.50
Rot. Bonds5

About 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid

7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11539270) has the molecular formula C23H23ClFNO4 and a molecular weight of 431.89 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID11539270
Molecular FormulaC23H23ClFNO4
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid
SMILESCC(C)(C)[C@@H](CO)c1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C23H23ClFNO4/c1-23(2,3)17(12-27)15-10-16(22(29)30)21(28)26-11-13(7-8-19(15)26)9-14-5-4-6-18(24)20(14)25/h4-8,10-11,17,27H,9,12H2,1-3H3,(H,29,30)/t17-/m0/s1
InChIKeyYVHKXWXGFNJUBR-KRWDZBQOSA-N
XLogP4.50
TPSA79.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid (CID 11539270) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid is CC(C)(C)[C@@H](CO)c1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is YVHKXWXGFNJUBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23ClFNO4/c1-23(2,3)17(12-27)15-10-16(22(29)30)21(28)26-11-13(7-8-19(15)26)9-14-5-4-6-18(24)20(14)25/h4-8,10-11,17,27H,9,12H2,1-3H3,(H,29,30)/t17-/m0/s1.
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 431.89 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11539270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).