ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate

C37H46BrFN2O6Si — CID 59158300

IUPACethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-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[Si](C(C)C)(C(C)C)C(C)C)c1=O
InChIInChI=1S/C37H46BrFN2O6Si/c1-8-45-37(44)31-35(46-21-27-12-10-9-11-13-27)33-34(32(38)28(19-40-33)18-26-14-16-29(39)17-15-26)41(36(31)43)20-30(42)22-47-48(23(2)3,24(4)5)25(6)7/h9-17,19,23-25,30,42H,8,18,20-22H2,1-7H3/t30-/m1/s1
InChIKeyPVVTUXCAIJWHEX-SSEXGKCCSA-N
MW741.77 g/mol
LogP8.20
Rot. Bonds15

About ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate

ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate (PubChem CID 59158300) has the molecular formula C37H46BrFN2O6Si and a molecular weight of 741.77 g/mol. Its IUPAC name is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
PubChem CID59158300
Molecular FormulaC37H46BrFN2O6Si
Molecular Weight741.77 g/mol
Exact Mass740.23
IUPAC Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-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[Si](C(C)C)(C(C)C)C(C)C)c1=O
InChIInChI=1S/C37H46BrFN2O6Si/c1-8-45-37(44)31-35(46-21-27-12-10-9-11-13-27)33-34(32(38)28(19-40-33)18-26-14-16-29(39)17-15-26)41(36(31)43)20-30(42)22-47-48(23(2)3,24(4)5)25(6)7/h9-17,19,23-25,30,42H,8,18,20-22H2,1-7H3/t30-/m1/s1
InChIKeyPVVTUXCAIJWHEX-SSEXGKCCSA-N
XLogP8.20
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.77
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-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-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate (CID 59158300) is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-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[Si](C(C)C)(C(C)C)C(C)C)c1=O.
What is the InChIKey of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The InChIKey is PVVTUXCAIJWHEX-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H46BrFN2O6Si/c1-8-45-37(44)31-35(46-21-27-12-10-9-11-13-27)33-34(32(38)28(19-40-33)18-26-14-16-29(39)17-15-26)41(36(31)43)20-30(42)22-47-48(23(2)3,24(4)5)25(6)7/h9-17,19,23-25,30,42H,8,18,20-22H2,1-7H3/t30-/m1/s1.
What are the key properties of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate has a molecular weight of 741.77 g/mol, XLogP of 8.20, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 59158300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).