7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide

C28H28FN3O6S — CID 69481527

IUPAC7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide
SMILESCOCCN(C)C(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(Cc2ccc(S(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C28H28FN3O6S/c1-31(12-13-38-2)27(34)24-26(33)25-23(15-20(16-30-25)14-18-4-8-21(29)9-5-18)32(28(24)35)17-19-6-10-22(11-7-19)39(3,36)37/h4-11,15-16,33H,12-14,17H2,1-3H3
InChIKeyXSWQSGDLVHSCGD-UHFFFAOYSA-N
MW553.61 g/mol
LogP3.00
Rot. Bonds9

About 7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide

7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide (PubChem CID 69481527) has the molecular formula C28H28FN3O6S and a molecular weight of 553.61 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide
PubChem CID69481527
Molecular FormulaC28H28FN3O6S
Molecular Weight553.61 g/mol
Exact Mass553.17
IUPAC Name7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide
SMILESCOCCN(C)C(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(Cc2ccc(S(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C28H28FN3O6S/c1-31(12-13-38-2)27(34)24-26(33)25-23(15-20(16-30-25)14-18-4-8-21(29)9-5-18)32(28(24)35)17-19-6-10-22(11-7-19)39(3,36)37/h4-11,15-16,33H,12-14,17H2,1-3H3
InChIKeyXSWQSGDLVHSCGD-UHFFFAOYSA-N
XLogP3.00
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide (CID 69481527) is 7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide is COCCN(C)C(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(Cc2ccc(S(C)(=O)=O)cc2)c1=O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide?
The InChIKey is XSWQSGDLVHSCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O6S/c1-31(12-13-38-2)27(34)24-26(33)25-23(15-20(16-30-25)14-18-4-8-21(29)9-5-18)32(28(24)35)17-19-6-10-22(11-7-19)39(3,36)37/h4-11,15-16,33H,12-14,17H2,1-3H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide?
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide has a molecular weight of 553.61 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-N-methyl-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 69481527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).