methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate

C25H20F2N4O5 — CID 90644691

IUPACmethyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12)c1ccccc1
InChIInChI=1S/C25H20F2N4O5/c1-36-25(34)20(14-6-3-2-4-7-14)30-21-17-8-5-11-28-22(17)31(35)24(33)19(21)23(32)29-13-15-9-10-16(26)12-18(15)27/h2-12,20,30,35H,13H2,1H3,(H,29,32)/t20-/m0/s1
InChIKeyCRXZLZPFZKAGOW-FQEVSTJZSA-N
MW494.45 g/mol
LogP3.17
Rot. Bonds7

About methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate

methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate (PubChem CID 90644691) has the molecular formula C25H20F2N4O5 and a molecular weight of 494.45 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate
PubChem CID90644691
Molecular FormulaC25H20F2N4O5
Molecular Weight494.45 g/mol
Exact Mass494.14
IUPAC Namemethyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12)c1ccccc1
InChIInChI=1S/C25H20F2N4O5/c1-36-25(34)20(14-6-3-2-4-7-14)30-21-17-8-5-11-28-22(17)31(35)24(33)19(21)23(32)29-13-15-9-10-16(26)12-18(15)27/h2-12,20,30,35H,13H2,1H3,(H,29,32)/t20-/m0/s1
InChIKeyCRXZLZPFZKAGOW-FQEVSTJZSA-N
XLogP3.17
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate (CID 90644691) is methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate is COC(=O)[C@@H](Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate?
The InChIKey is CRXZLZPFZKAGOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H20F2N4O5/c1-36-25(34)20(14-6-3-2-4-7-14)30-21-17-8-5-11-28-22(17)31(35)24(33)19(21)23(32)29-13-15-9-10-16(26)12-18(15)27/h2-12,20,30,35H,13H2,1H3,(H,29,32)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate?
methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate has a molecular weight of 494.45 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate is sourced from PubChem (CID 90644691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).