5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one

C24H20F2N4O2 — CID 167365331

IUPAC5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one
SMILES[2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)[N+]#[C-])cccc32)c2c(F)c(F)ccc21
InChIInChI=1S/C24H20F2N4O2/c1-24(2,27-3)11-10-15-6-5-7-18-16(15)14-32-13-12-30(18)22-20-19(29(4)23(31)28-22)9-8-17(25)21(20)26/h5-9H,12-14H2,1-2,4H3/i4D3
InChIKeyCFGBLLIZLMQHPV-GKOSEXJESA-N
MW437.46 g/mol
LogP3.93
Rot. Bonds2

About 5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one

5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one (PubChem CID 167365331) has the molecular formula C24H20F2N4O2 and a molecular weight of 437.46 g/mol. Its IUPAC name is 5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one.

Molecular Properties

Compound Name5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one
PubChem CID167365331
Molecular FormulaC24H20F2N4O2
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one
SMILES[2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)[N+]#[C-])cccc32)c2c(F)c(F)ccc21
InChIInChI=1S/C24H20F2N4O2/c1-24(2,27-3)11-10-15-6-5-7-18-16(15)14-32-13-12-30(18)22-20-19(29(4)23(31)28-22)9-8-17(25)21(20)26/h5-9H,12-14H2,1-2,4H3/i4D3
InChIKeyCFGBLLIZLMQHPV-GKOSEXJESA-N
XLogP3.93
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one?
The IUPAC name of 5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one (CID 167365331) is 5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one.
What is the SMILES notation for 5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one?
The canonical SMILES for 5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one is [2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)[N+]#[C-])cccc32)c2c(F)c(F)ccc21.
What is the InChIKey of 5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one?
The InChIKey is CFGBLLIZLMQHPV-GKOSEXJESA-N. The full InChI is InChI=1S/C24H20F2N4O2/c1-24(2,27-3)11-10-15-6-5-7-18-16(15)14-32-13-12-30(18)22-20-19(29(4)23(31)28-22)9-8-17(25)21(20)26/h5-9H,12-14H2,1-2,4H3/i4D3.
What are the key properties of 5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one?
5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one has a molecular weight of 437.46 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4-[6-(3-isocyano-3-methylbut-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one is sourced from PubChem (CID 167365331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).