5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide

C22H34BrN3O5Si — CID 19734848

IUPAC5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)CC(CCBr)O[Si](C)(C)C(C)(C)C)C1O
InChIInChI=1S/C22H34BrN3O5Si/c1-21(2,3)32(6,7)30-13(8-9-23)10-18(27)24-19-14-11-15-16(26-31-25-15)12-17(14)29-22(4,5)20(19)28/h11-13,19-20,28H,8-10H2,1-7H3,(H,24,27)
InChIKeyQBWDEGVQBHLUCV-UHFFFAOYSA-N
MW528.52 g/mol
LogP4.48
Rot. Bonds7

About 5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide

5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide (PubChem CID 19734848) has the molecular formula C22H34BrN3O5Si and a molecular weight of 528.52 g/mol. Its IUPAC name is 5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide.

Molecular Properties

Compound Name5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide
PubChem CID19734848
Molecular FormulaC22H34BrN3O5Si
Molecular Weight528.52 g/mol
Exact Mass527.15
IUPAC Name5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)CC(CCBr)O[Si](C)(C)C(C)(C)C)C1O
InChIInChI=1S/C22H34BrN3O5Si/c1-21(2,3)32(6,7)30-13(8-9-23)10-18(27)24-19-14-11-15-16(26-31-25-15)12-17(14)29-22(4,5)20(19)28/h11-13,19-20,28H,8-10H2,1-7H3,(H,24,27)
InChIKeyQBWDEGVQBHLUCV-UHFFFAOYSA-N
XLogP4.48
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide?
The IUPAC name of 5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide (CID 19734848) is 5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide.
What is the SMILES notation for 5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide?
The canonical SMILES for 5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide is CC1(C)Oc2cc3nonc3cc2C(NC(=O)CC(CCBr)O[Si](C)(C)C(C)(C)C)C1O.
What is the InChIKey of 5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide?
The InChIKey is QBWDEGVQBHLUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrN3O5Si/c1-21(2,3)32(6,7)30-13(8-9-23)10-18(27)24-19-14-11-15-16(26-31-25-15)12-17(14)29-22(4,5)20(19)28/h11-13,19-20,28H,8-10H2,1-7H3,(H,24,27).
What are the key properties of 5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide?
5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide has a molecular weight of 528.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide is sourced from PubChem (CID 19734848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).