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

C29H26BrFN2O4 — CID 58426777

IUPACethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
SMILESC=C(C)Cn1c(=O)c(C(=O)OCC)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c21
InChIInChI=1S/C29H26BrFN2O4/c1-4-36-29(35)23-27(37-17-20-8-6-5-7-9-20)25-26(33(28(23)34)16-18(2)3)24(30)21(15-32-25)14-19-10-12-22(31)13-11-19/h5-13,15H,2,4,14,16-17H2,1,3H3
InChIKeyVNOQNVNPMFNZCV-UHFFFAOYSA-N
MW565.44 g/mol
LogP6.22
Rot. Bonds9

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

ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate (PubChem CID 58426777) has the molecular formula C29H26BrFN2O4 and a molecular weight of 565.44 g/mol. Its IUPAC name is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
PubChem CID58426777
Molecular FormulaC29H26BrFN2O4
Molecular Weight565.44 g/mol
Exact Mass564.11
IUPAC Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
SMILESC=C(C)Cn1c(=O)c(C(=O)OCC)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c21
InChIInChI=1S/C29H26BrFN2O4/c1-4-36-29(35)23-27(37-17-20-8-6-5-7-9-20)25-26(33(28(23)34)16-18(2)3)24(30)21(15-32-25)14-19-10-12-22(31)13-11-19/h5-13,15H,2,4,14,16-17H2,1,3H3
InChIKeyVNOQNVNPMFNZCV-UHFFFAOYSA-N
XLogP6.22
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.44
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate (CID 58426777) is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate is C=C(C)Cn1c(=O)c(C(=O)OCC)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c21.
What is the InChIKey of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
The InChIKey is VNOQNVNPMFNZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrFN2O4/c1-4-36-29(35)23-27(37-17-20-8-6-5-7-9-20)25-26(33(28(23)34)16-18(2)3)24(30)21(15-32-25)14-19-10-12-22(31)13-11-19/h5-13,15H,2,4,14,16-17H2,1,3H3.
What are the key properties of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate?
ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate has a molecular weight of 565.44 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 58426777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).