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

C29H28BrFN2O6 — CID 58426758

IUPACethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-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@@](C)(O)CO)c1=O
InChIInChI=1S/C29H28BrFN2O6/c1-3-38-28(36)22-26(39-15-19-7-5-4-6-8-19)24-25(33(27(22)35)16-29(2,37)17-34)23(30)20(14-32-24)13-18-9-11-21(31)12-10-18/h4-12,14,34,37H,3,13,15-17H2,1-2H3/t29-/m1/s1
InChIKeyRMTQBQMZILQPRW-GDLZYMKVSA-N
MW599.45 g/mol
LogP4.39
Rot. Bonds10

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

ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate (PubChem CID 58426758) has the molecular formula C29H28BrFN2O6 and a molecular weight of 599.45 g/mol. Its IUPAC name is ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
PubChem CID58426758
Molecular FormulaC29H28BrFN2O6
Molecular Weight599.45 g/mol
Exact Mass598.11
IUPAC Nameethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-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@@](C)(O)CO)c1=O
InChIInChI=1S/C29H28BrFN2O6/c1-3-38-28(36)22-26(39-15-19-7-5-4-6-8-19)24-25(33(27(22)35)16-29(2,37)17-34)23(30)20(14-32-24)13-18-9-11-21(31)12-10-18/h4-12,14,34,37H,3,13,15-17H2,1-2H3/t29-/m1/s1
InChIKeyRMTQBQMZILQPRW-GDLZYMKVSA-N
XLogP4.39
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate (CID 58426758) is ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-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@@](C)(O)CO)c1=O.
What is the InChIKey of ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The InChIKey is RMTQBQMZILQPRW-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28BrFN2O6/c1-3-38-28(36)22-26(39-15-19-7-5-4-6-8-19)24-25(33(27(22)35)16-29(2,37)17-34)23(30)20(14-32-24)13-18-9-11-21(31)12-10-18/h4-12,14,34,37H,3,13,15-17H2,1-2H3/t29-/m1/s1.
What are the key properties of ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate has a molecular weight of 599.45 g/mol, XLogP of 4.39, 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-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 58426758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).