6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

C23H23ClFNO5 — CID 5277141

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21
InChIInChI=1S/C23H23ClFNO5/c1-3-5-15(12-27)26-11-17(23(29)30)22(28)16-9-14(20(31-2)10-19(16)26)8-13-6-4-7-18(24)21(13)25/h4,6-7,9-11,15,27H,3,5,8,12H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyTXTCSQNFVQAJSC-HNNXBMFYSA-N
MW447.89 g/mol
LogP4.43
Rot. Bonds8

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 5277141) has the molecular formula C23H23ClFNO5 and a molecular weight of 447.89 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID5277141
Molecular FormulaC23H23ClFNO5
Molecular Weight447.89 g/mol
Exact Mass447.12
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21
InChIInChI=1S/C23H23ClFNO5/c1-3-5-15(12-27)26-11-17(23(29)30)22(28)16-9-14(20(31-2)10-19(16)26)8-13-6-4-7-18(24)21(13)25/h4,6-7,9-11,15,27H,3,5,8,12H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyTXTCSQNFVQAJSC-HNNXBMFYSA-N
XLogP4.43
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 5277141) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is TXTCSQNFVQAJSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23ClFNO5/c1-3-5-15(12-27)26-11-17(23(29)30)22(28)16-9-14(20(31-2)10-19(16)26)8-13-6-4-7-18(24)21(13)25/h4,6-7,9-11,15,27H,3,5,8,12H2,1-2H3,(H,29,30)/t15-/m0/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 447.89 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5277141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).