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

C22H22F2N2O6 — CID 70667059

IUPAC6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1COc1ccc(F)cc1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIInChI=1S/C22H22F2N2O6/c1-11(2)17(9-27)26-8-15(22(29)30)19(28)14-6-12(21(31-3)25-20(14)26)10-32-18-5-4-13(23)7-16(18)24/h4-8,11,17,27H,9-10H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyOUTIHDBTPFMUSM-QGZVFWFLSA-N
MW448.42 g/mol
LogP3.15
Rot. Bonds8

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

6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 70667059) has the molecular formula C22H22F2N2O6 and a molecular weight of 448.42 g/mol. Its IUPAC name is 6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID70667059
Molecular FormulaC22H22F2N2O6
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1COc1ccc(F)cc1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIInChI=1S/C22H22F2N2O6/c1-11(2)17(9-27)26-8-15(22(29)30)19(28)14-6-12(21(31-3)25-20(14)26)10-32-18-5-4-13(23)7-16(18)24/h4-8,11,17,27H,9-10H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyOUTIHDBTPFMUSM-QGZVFWFLSA-N
XLogP3.15
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 70667059) is 6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is COc1nc2c(cc1COc1ccc(F)cc1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C.
What is the InChIKey of 6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is OUTIHDBTPFMUSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F2N2O6/c1-11(2)17(9-27)26-8-15(22(29)30)19(28)14-6-12(21(31-3)25-20(14)26)10-32-18-5-4-13(23)7-16(18)24/h4-8,11,17,27H,9-10H2,1-3H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 448.42 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenoxy)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 70667059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).