8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide

C34H38BrFN4O6Si — CID 59158375

IUPAC8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCNC(=O)C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O
InChIInChI=1S/C34H38BrFN4O6Si/c1-34(2,3)47(4,5)46-17-14-37-30(42)25-29(41)27-28(26(35)21(19-38-27)18-20-10-12-22(36)13-11-20)39(33(25)45)15-16-40-31(43)23-8-6-7-9-24(23)32(40)44/h6-13,19,25,29,41H,14-18H2,1-5H3,(H,37,42)
InChIKeyXJTSKTCJRKJCLF-UHFFFAOYSA-N
MW725.69 g/mol
LogP5.00
Rot. Bonds10

About 8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide

8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide (PubChem CID 59158375) has the molecular formula C34H38BrFN4O6Si and a molecular weight of 725.69 g/mol. Its IUPAC name is 8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide
PubChem CID59158375
Molecular FormulaC34H38BrFN4O6Si
Molecular Weight725.69 g/mol
Exact Mass724.17
IUPAC Name8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCNC(=O)C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O
InChIInChI=1S/C34H38BrFN4O6Si/c1-34(2,3)47(4,5)46-17-14-37-30(42)25-29(41)27-28(26(35)21(19-38-27)18-20-10-12-22(36)13-11-20)39(33(25)45)15-16-40-31(43)23-8-6-7-9-24(23)32(40)44/h6-13,19,25,29,41H,14-18H2,1-5H3,(H,37,42)
InChIKeyXJTSKTCJRKJCLF-UHFFFAOYSA-N
XLogP5.00
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.69
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide?
The IUPAC name of 8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide (CID 59158375) is 8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide.
What is the SMILES notation for 8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide?
The canonical SMILES for 8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide is CC(C)(C)[Si](C)(C)OCCNC(=O)C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O.
What is the InChIKey of 8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide?
The InChIKey is XJTSKTCJRKJCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrFN4O6Si/c1-34(2,3)47(4,5)46-17-14-37-30(42)25-29(41)27-28(26(35)21(19-38-27)18-20-10-12-22(36)13-11-20)39(33(25)45)15-16-40-31(43)23-8-6-7-9-24(23)32(40)44/h6-13,19,25,29,41H,14-18H2,1-5H3,(H,37,42).
What are the key properties of 8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide?
8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide has a molecular weight of 725.69 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 59158375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).