7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid

C23H23ClFNO5 — CID 11525179

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid
SMILESCOc1cc2c([C@H](CO)C(C)C)cc(C(=O)O)c(=O)n2cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C23H23ClFNO5/c1-12(2)17(11-27)15-8-16(23(29)30)22(28)26-10-14(20(31-3)9-19(15)26)7-13-5-4-6-18(24)21(13)25/h4-6,8-10,12,17,27H,7,11H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyZOAALUIKIFQTHC-QGZVFWFLSA-N
MW447.89 g/mol
LogP4.12
Rot. Bonds7

About 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid

7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11525179) has the molecular formula C23H23ClFNO5 and a molecular weight of 447.89 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid
PubChem CID11525179
Molecular FormulaC23H23ClFNO5
Molecular Weight447.89 g/mol
Exact Mass447.12
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid
SMILESCOc1cc2c([C@H](CO)C(C)C)cc(C(=O)O)c(=O)n2cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C23H23ClFNO5/c1-12(2)17(11-27)15-8-16(23(29)30)22(28)26-10-14(20(31-3)9-19(15)26)7-13-5-4-6-18(24)21(13)25/h4-6,8-10,12,17,27H,7,11H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyZOAALUIKIFQTHC-QGZVFWFLSA-N
XLogP4.12
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid (CID 11525179) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid is COc1cc2c([C@H](CO)C(C)C)cc(C(=O)O)c(=O)n2cc1Cc1cccc(Cl)c1F.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is ZOAALUIKIFQTHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23ClFNO5/c1-12(2)17(11-27)15-8-16(23(29)30)22(28)26-10-14(20(31-3)9-19(15)26)7-13-5-4-6-18(24)21(13)25/h4-6,8-10,12,17,27H,7,11H2,1-3H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 447.89 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11525179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).