ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate

C28H26BrFN2O6 — CID 59158497

IUPACethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@H](O)CO)c1=O
InChIInChI=1S/C28H26BrFN2O6/c1-2-37-28(36)22-26(38-16-18-6-4-3-5-7-18)24-25(32(27(22)35)14-21(34)15-33)23(29)19(13-31-24)12-17-8-10-20(30)11-9-17/h3-11,13,21,33-34H,2,12,14-16H2,1H3/t21-/m0/s1
InChIKeyZOEWYSMQASEYSI-NRFANRHFSA-N
MW585.43 g/mol
LogP4.00
Rot. Bonds10

About ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate

ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate (PubChem CID 59158497) has the molecular formula C28H26BrFN2O6 and a molecular weight of 585.43 g/mol. Its IUPAC name is ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
PubChem CID59158497
Molecular FormulaC28H26BrFN2O6
Molecular Weight585.43 g/mol
Exact Mass584.10
IUPAC Nameethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@H](O)CO)c1=O
InChIInChI=1S/C28H26BrFN2O6/c1-2-37-28(36)22-26(38-16-18-6-4-3-5-7-18)24-25(32(27(22)35)14-21(34)15-33)23(29)19(13-31-24)12-17-8-10-20(30)11-9-17/h3-11,13,21,33-34H,2,12,14-16H2,1H3/t21-/m0/s1
InChIKeyZOEWYSMQASEYSI-NRFANRHFSA-N
XLogP4.00
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate (CID 59158497) is ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@H](O)CO)c1=O.
What is the InChIKey of ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The InChIKey is ZOEWYSMQASEYSI-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26BrFN2O6/c1-2-37-28(36)22-26(38-16-18-6-4-3-5-7-18)24-25(32(27(22)35)14-21(34)15-33)23(29)19(13-31-24)12-17-8-10-20(30)11-9-17/h3-11,13,21,33-34H,2,12,14-16H2,1H3/t21-/m0/s1.
What are the key properties of ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate has a molecular weight of 585.43 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-1-[(2S)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 59158497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).