ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

C30H27BrFN3O6 — CID 87094692

IUPACethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CCCN(C=O)C(=O)c2ccccc2C)c1=O
InChIInChI=1S/C30H27BrFN3O6/c1-3-41-30(40)23-27(37)25-26(24(31)20(16-33-25)15-19-9-11-21(32)12-10-19)35(29(23)39)14-6-13-34(17-36)28(38)22-8-5-4-7-18(22)2/h4-5,7-12,16-17,37H,3,6,13-15H2,1-2H3
InChIKeyKVSXNQNNQNBARW-UHFFFAOYSA-N
MW624.46 g/mol
LogP4.77
Rot. Bonds10

About ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 87094692) has the molecular formula C30H27BrFN3O6 and a molecular weight of 624.46 g/mol. Its IUPAC name is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID87094692
Molecular FormulaC30H27BrFN3O6
Molecular Weight624.46 g/mol
Exact Mass623.11
IUPAC Nameethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CCCN(C=O)C(=O)c2ccccc2C)c1=O
InChIInChI=1S/C30H27BrFN3O6/c1-3-41-30(40)23-27(37)25-26(24(31)20(16-33-25)15-19-9-11-21(32)12-10-19)35(29(23)39)14-6-13-34(17-36)28(38)22-8-5-4-7-18(22)2/h4-5,7-12,16-17,37H,3,6,13-15H2,1-2H3
InChIKeyKVSXNQNNQNBARW-UHFFFAOYSA-N
XLogP4.77
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (CID 87094692) is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CCCN(C=O)C(=O)c2ccccc2C)c1=O.
What is the InChIKey of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is KVSXNQNNQNBARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrFN3O6/c1-3-41-30(40)23-27(37)25-26(24(31)20(16-33-25)15-19-9-11-21(32)12-10-19)35(29(23)39)14-6-13-34(17-36)28(38)22-8-5-4-7-18(22)2/h4-5,7-12,16-17,37H,3,6,13-15H2,1-2H3.
What are the key properties of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 624.46 g/mol, XLogP of 4.77, 10 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-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 87094692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).