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

C25H23FN4O2 — CID 167365340

IUPAC4-[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
SMILES[2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC45CC(CN4)C5)cccc32)c2c(F)cccc21
InChIInChI=1S/C25H23FN4O2/c1-29-21-7-3-5-19(26)22(21)23(28-24(29)31)30-10-11-32-15-18-17(4-2-6-20(18)30)8-9-25-12-16(13-25)14-27-25/h2-7,16,27H,10-15H2,1H3/i1D3
InChIKeyDGHBUKAPSDNJPX-FIBGUPNXSA-N
MW433.50 g/mol
LogP2.84
Rot. Bonds2

About 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

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 (PubChem CID 167365340) has the molecular formula C25H23FN4O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167365340
Molecular FormulaC25H23FN4O2
Molecular Weight433.50 g/mol
Exact Mass433.20
IUPAC Name4-[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
SMILES[2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC45CC(CN4)C5)cccc32)c2c(F)cccc21
InChIInChI=1S/C25H23FN4O2/c1-29-21-7-3-5-19(26)22(21)23(28-24(29)31)30-10-11-32-15-18-17(4-2-6-20(18)30)8-9-25-12-16(13-25)14-27-25/h2-7,16,27H,10-15H2,1H3/i1D3
InChIKeyDGHBUKAPSDNJPX-FIBGUPNXSA-N
XLogP2.84
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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 166548322
CID 166548322
CID 166548214
CID 166548214
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
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
CID 166548395
CID 166548395
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
N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166548128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC45CC(CN4)C5)cccc32)c2c(F)cccc21.
What is the InChIKey of 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?
The InChIKey is DGHBUKAPSDNJPX-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-29-21-7-3-5-19(26)22(21)23(28-24(29)31)30-10-11-32-15-18-17(4-2-6-20(18)30)8-9-25-12-16(13-25)14-27-25/h2-7,16,27H,10-15H2,1H3/i1D3.
What are the key properties of 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?
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 has a molecular weight of 433.50 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167365340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).