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

C23H26FN3O5 — CID 53316834

IUPAC6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-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)C
InChIInChI=1S/C23H26FN3O5/c1-23(2,3)18(12-28)27-11-16(22(30)31)19(29)15-9-17(21(32-4)26-20(15)27)25-10-13-5-7-14(24)8-6-13/h5-9,11,18,25,28H,10,12H2,1-4H3,(H,30,31)/t18-/m1/s1
InChIKeyIIBZCLHLPPNOHF-GOSISDBHSA-N
MW443.48 g/mol
LogP3.43
Rot. Bonds7

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

6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 53316834) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID53316834
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Name6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-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)C
InChIInChI=1S/C23H26FN3O5/c1-23(2,3)18(12-28)27-11-16(22(30)31)19(29)15-9-17(21(32-4)26-20(15)27)25-10-13-5-7-14(24)8-6-13/h5-9,11,18,25,28H,10,12H2,1-4H3,(H,30,31)/t18-/m1/s1
InChIKeyIIBZCLHLPPNOHF-GOSISDBHSA-N
XLogP3.43
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.43
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-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 53316834) is 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-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-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-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)C.
What is the InChIKey of 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is IIBZCLHLPPNOHF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-23(2,3)18(12-28)27-11-16(22(30)31)19(29)15-9-17(21(32-4)26-20(15)27)25-10-13-5-7-14(24)8-6-13/h5-9,11,18,25,28H,10,12H2,1-4H3,(H,30,31)/t18-/m1/s1.
What are the key properties of 6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 443.48 g/mol, XLogP of 3.43, 7 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-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 53316834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).