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

C20H18ClFN2O5 — CID 53319493

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@@H](C)CO
InChIInChI=1S/C20H18ClFN2O5/c1-10(9-25)24-8-14(20(27)28)17(26)13-7-12(19(29-2)23-18(13)24)6-11-4-3-5-15(21)16(11)22/h3-5,7-8,10,25H,6,9H2,1-2H3,(H,27,28)/t10-/m0/s1
InChIKeyQMAAJFCTEKDVKZ-JTQLQIEISA-N
MW420.82 g/mol
LogP3.04
Rot. Bonds6

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 53319493) has the molecular formula C20H18ClFN2O5 and a molecular weight of 420.82 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID53319493
Molecular FormulaC20H18ClFN2O5
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@@H](C)CO
InChIInChI=1S/C20H18ClFN2O5/c1-10(9-25)24-8-14(20(27)28)17(26)13-7-12(19(29-2)23-18(13)24)6-11-4-3-5-15(21)16(11)22/h3-5,7-8,10,25H,6,9H2,1-2H3,(H,27,28)/t10-/m0/s1
InChIKeyQMAAJFCTEKDVKZ-JTQLQIEISA-N
XLogP3.04
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 53.04
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-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 53319493) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is COc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@@H](C)CO.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is QMAAJFCTEKDVKZ-JTQLQIEISA-N. The full InChI is InChI=1S/C20H18ClFN2O5/c1-10(9-25)24-8-14(20(27)28)17(26)13-7-12(19(29-2)23-18(13)24)6-11-4-3-5-15(21)16(11)22/h3-5,7-8,10,25H,6,9H2,1-2H3,(H,27,28)/t10-/m0/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 420.82 g/mol, XLogP of 3.04, 6 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-hydroxypropan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 53319493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).