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

C22H24FN3O5 — CID 53326060

IUPAC6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1NCc1ccc(F)cc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIInChI=1S/C22H24FN3O5/c1-12(2)18(11-27)26-10-16(22(29)30)19(28)15-8-17(21(31-3)25-20(15)26)24-9-13-4-6-14(23)7-5-13/h4-8,10,12,18,24,27H,9,11H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyRPONGJYRRAKFHJ-GOSISDBHSA-N
MW429.45 g/mol
LogP3.04
Rot. Bonds8

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

6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 53326060) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID53326060
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1NCc1ccc(F)cc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIInChI=1S/C22H24FN3O5/c1-12(2)18(11-27)26-10-16(22(29)30)19(28)15-8-17(21(31-3)25-20(15)26)24-9-13-4-6-14(23)7-5-13/h4-8,10,12,18,24,27H,9,11H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyRPONGJYRRAKFHJ-GOSISDBHSA-N
XLogP3.04
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 53326060) is 6-[(4-fluorophenyl)methylamino]-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-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is COc1nc2c(cc1NCc1ccc(F)cc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C.
What is the InChIKey of 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is RPONGJYRRAKFHJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-12(2)18(11-27)26-10-16(22(29)30)19(28)15-8-17(21(31-3)25-20(15)26)24-9-13-4-6-14(23)7-5-13/h4-8,10,12,18,24,27H,9,11H2,1-3H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 429.45 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 53326060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).