8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide

C35H28BrFN4O6 — CID 59158505

IUPAC8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide
SMILESO=C(NCCOCc1ccccc1)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C35H28BrFN4O6/c36-28-23(18-21-10-12-24(37)13-11-21)19-39-29-30(28)40(15-16-41-33(44)25-8-4-5-9-26(25)34(41)45)35(46)27(31(29)42)32(43)38-14-17-47-20-22-6-2-1-3-7-22/h1-13,19,42H,14-18,20H2,(H,38,43)
InChIKeyOMMXQABXSQIIAL-UHFFFAOYSA-N
MW699.53 g/mol
LogP4.84
Rot. Bonds11

About 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide

8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide (PubChem CID 59158505) has the molecular formula C35H28BrFN4O6 and a molecular weight of 699.53 g/mol. Its IUPAC name is 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide
PubChem CID59158505
Molecular FormulaC35H28BrFN4O6
Molecular Weight699.53 g/mol
Exact Mass698.12
IUPAC Name8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide
SMILESO=C(NCCOCc1ccccc1)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C35H28BrFN4O6/c36-28-23(18-21-10-12-24(37)13-11-21)19-39-29-30(28)40(15-16-41-33(44)25-8-4-5-9-26(25)34(41)45)35(46)27(31(29)42)32(43)38-14-17-47-20-22-6-2-1-3-7-22/h1-13,19,42H,14-18,20H2,(H,38,43)
InChIKeyOMMXQABXSQIIAL-UHFFFAOYSA-N
XLogP4.84
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide?
The IUPAC name of 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide (CID 59158505) is 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide.
What is the SMILES notation for 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide?
The canonical SMILES for 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide is O=C(NCCOCc1ccccc1)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CCN2C(=O)c3ccccc3C2=O)c1=O.
What is the InChIKey of 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide?
The InChIKey is OMMXQABXSQIIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BrFN4O6/c36-28-23(18-21-10-12-24(37)13-11-21)19-39-29-30(28)40(15-16-41-33(44)25-8-4-5-9-26(25)34(41)45)35(46)27(31(29)42)32(43)38-14-17-47-20-22-6-2-1-3-7-22/h1-13,19,42H,14-18,20H2,(H,38,43).
What are the key properties of 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide?
8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide has a molecular weight of 699.53 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 59158505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).