5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one

C23H17F4N3O2 — CID 166548139

IUPAC5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one
SMILESO=c1nc(N2CCOCc3c(C#CC4(C(F)(F)F)CC4)cccc32)c2c(F)cccc2[nH]1
InChIInChI=1S/C23H17F4N3O2/c24-16-4-2-5-17-19(16)20(29-21(31)28-17)30-11-12-32-13-15-14(3-1-6-18(15)30)7-8-22(9-10-22)23(25,26)27/h1-6H,9-13H2,(H,28,29,31)
InChIKeyWKEBQRCILPYREW-UHFFFAOYSA-N
MW443.40 g/mol
LogP4.42
Rot. Bonds1

About 5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one

5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one (PubChem CID 166548139) has the molecular formula C23H17F4N3O2 and a molecular weight of 443.40 g/mol. Its IUPAC name is 5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one.

Molecular Properties

Compound Name5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one
PubChem CID166548139
Molecular FormulaC23H17F4N3O2
Molecular Weight443.40 g/mol
Exact Mass443.13
IUPAC Name5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one
SMILESO=c1nc(N2CCOCc3c(C#CC4(C(F)(F)F)CC4)cccc32)c2c(F)cccc2[nH]1
InChIInChI=1S/C23H17F4N3O2/c24-16-4-2-5-17-19(16)20(29-21(31)28-17)30-11-12-32-13-15-14(3-1-6-18(15)30)7-8-22(9-10-22)23(25,26)27/h1-6H,9-13H2,(H,28,29,31)
InChIKeyWKEBQRCILPYREW-UHFFFAOYSA-N
XLogP4.42
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one
CID 166548355
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
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
5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one
CID 166548273
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
6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine
CID 166549004
6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine
CID 166549228
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
CID 166548322
CID 166548322
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
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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one?
The IUPAC name of 5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one (CID 166548139) is 5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one.
What is the SMILES notation for 5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one?
The canonical SMILES for 5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one is O=c1nc(N2CCOCc3c(C#CC4(C(F)(F)F)CC4)cccc32)c2c(F)cccc2[nH]1.
What is the InChIKey of 5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one?
The InChIKey is WKEBQRCILPYREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O2/c24-16-4-2-5-17-19(16)20(29-21(31)28-17)30-11-12-32-13-15-14(3-1-6-18(15)30)7-8-22(9-10-22)23(25,26)27/h1-6H,9-13H2,(H,28,29,31).
What are the key properties of 5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one?
5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one has a molecular weight of 443.40 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one is sourced from PubChem (CID 166548139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).