6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid

C22H22ClFN2O5 — CID 53320790

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESCOc1nc(Cc2cccc(Cl)c2F)cc2c(=O)c(C(=O)O)cn([C@H](CO)C(C)C)c12
InChIInChI=1S/C22H22ClFN2O5/c1-11(2)17(10-27)26-9-15(22(29)30)20(28)14-8-13(25-21(31-3)19(14)26)7-12-5-4-6-16(23)18(12)24/h4-6,8-9,11,17,27H,7,10H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyNLZGYEQSWILECH-QGZVFWFLSA-N
MW448.88 g/mol
LogP3.68
Rot. Bonds7

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid (PubChem CID 53320790) has the molecular formula C22H22ClFN2O5 and a molecular weight of 448.88 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid
PubChem CID53320790
Molecular FormulaC22H22ClFN2O5
Molecular Weight448.88 g/mol
Exact Mass448.12
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESCOc1nc(Cc2cccc(Cl)c2F)cc2c(=O)c(C(=O)O)cn([C@H](CO)C(C)C)c12
InChIInChI=1S/C22H22ClFN2O5/c1-11(2)17(10-27)26-9-15(22(29)30)20(28)14-8-13(25-21(31-3)19(14)26)7-12-5-4-6-16(23)18(12)24/h4-6,8-9,11,17,27H,7,10H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyNLZGYEQSWILECH-QGZVFWFLSA-N
XLogP3.68
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid (CID 53320790) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid is COc1nc(Cc2cccc(Cl)c2F)cc2c(=O)c(C(=O)O)cn([C@H](CO)C(C)C)c12.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The InChIKey is NLZGYEQSWILECH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22ClFN2O5/c1-11(2)17(10-27)26-9-15(22(29)30)20(28)14-8-13(25-21(31-3)19(14)26)7-12-5-4-6-16(23)18(12)24/h4-6,8-9,11,17,27H,7,10H2,1-3H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid has a molecular weight of 448.88 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxo-1,7-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 53320790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).