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

C24H25ClFNO5 — CID 11634015

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid
SMILESCOc1cc2c([C@H](CO)C(C)(C)C)cc(C(=O)O)c(=O)n2cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C24H25ClFNO5/c1-24(2,3)17(12-28)15-9-16(23(30)31)22(29)27-11-14(20(32-4)10-19(15)27)8-13-6-5-7-18(25)21(13)26/h5-7,9-11,17,28H,8,12H2,1-4H3,(H,30,31)/t17-/m0/s1
InChIKeyADXLREUZQBSEIA-KRWDZBQOSA-N
MW461.92 g/mol
LogP4.51
Rot. Bonds6

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

7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11634015) has the molecular formula C24H25ClFNO5 and a molecular weight of 461.92 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid
PubChem CID11634015
Molecular FormulaC24H25ClFNO5
Molecular Weight461.92 g/mol
Exact Mass461.14
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid
SMILESCOc1cc2c([C@H](CO)C(C)(C)C)cc(C(=O)O)c(=O)n2cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C24H25ClFNO5/c1-24(2,3)17(12-28)15-9-16(23(30)31)22(29)27-11-14(20(32-4)10-19(15)27)8-13-6-5-7-18(25)21(13)26/h5-7,9-11,17,28H,8,12H2,1-4H3,(H,30,31)/t17-/m0/s1
InChIKeyADXLREUZQBSEIA-KRWDZBQOSA-N
XLogP4.51
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 54.51
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-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid (CID 11634015) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-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-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid is COc1cc2c([C@H](CO)C(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-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is ADXLREUZQBSEIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25ClFNO5/c1-24(2,3)17(12-28)15-9-16(23(30)31)22(29)27-11-14(20(32-4)10-19(15)27)8-13-6-5-7-18(25)21(13)26/h5-7,9-11,17,28H,8,12H2,1-4H3,(H,30,31)/t17-/m0/s1.
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 461.92 g/mol, XLogP of 4.51, 6 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-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11634015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).