5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one

C26H25FN4O2 — CID 167365465

IUPAC5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one
SMILES[2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC45CC(CN4C)C5)cccc32)c2c(F)cccc21
InChIInChI=1S/C26H25FN4O2/c1-29-15-17-13-26(29,14-17)10-9-18-5-3-7-21-19(18)16-33-12-11-31(21)24-23-20(27)6-4-8-22(23)30(2)25(32)28-24/h3-8,17H,11-16H2,1-2H3/i2D3
InChIKeyDAEYXSDEEXRERJ-BMSJAHLVSA-N
MW447.53 g/mol
LogP3.19
Rot. Bonds2

About 5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one

5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one (PubChem CID 167365465) has the molecular formula C26H25FN4O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one.

Molecular Properties

Compound Name5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one
PubChem CID167365465
Molecular FormulaC26H25FN4O2
Molecular Weight447.53 g/mol
Exact Mass447.21
IUPAC Name5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one
SMILES[2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC45CC(CN4C)C5)cccc32)c2c(F)cccc21
InChIInChI=1S/C26H25FN4O2/c1-29-15-17-13-26(29,14-17)10-9-18-5-3-7-21-19(18)16-33-12-11-31(21)24-23-20(27)6-4-8-22(23)30(2)25(32)28-24/h3-8,17H,11-16H2,1-2H3/i2D3
InChIKeyDAEYXSDEEXRERJ-BMSJAHLVSA-N
XLogP3.19
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one with MolForge

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Related Compounds

4-[6-[2-(2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-5-fluoro-1-(trideuteriomethyl)quinazolin-2-one
CID 167365340
1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide
CID 167365445
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
1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one
CID 167365383
CID 166548322
CID 166548322
5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one
CID 166548139
CID 166548214
CID 166548214
CID 166548395
CID 166548395
1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine
CID 167378524
N-[1-[2-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]ethynyl]cyclopropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166549277
1-methyl-7-(oxan-4-yloxy)-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile
CID 175937013
7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile
CID 175937023

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one?
The IUPAC name of 5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one (CID 167365465) is 5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one.
What is the SMILES notation for 5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one?
The canonical SMILES for 5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one is [2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC45CC(CN4C)C5)cccc32)c2c(F)cccc21.
What is the InChIKey of 5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one?
The InChIKey is DAEYXSDEEXRERJ-BMSJAHLVSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-29-15-17-13-26(29,14-17)10-9-18-5-3-7-21-19(18)16-33-12-11-31(21)24-23-20(27)6-4-8-22(23)30(2)25(32)28-24/h3-8,17H,11-16H2,1-2H3/i2D3.
What are the key properties of 5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one?
5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one has a molecular weight of 447.53 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[6-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1-(trideuteriomethyl)quinazolin-2-one is sourced from PubChem (CID 167365465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).