6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine

C18H23NO2 — CID 166548017

IUPAC6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCC(C)N1CCOCc2c(C#CC3(C)COC3)cccc21
InChIInChI=1S/C18H23NO2/c1-14(2)19-9-10-20-11-16-15(5-4-6-17(16)19)7-8-18(3)12-21-13-18/h4-6,14H,9-13H2,1-3H3
InChIKeyMSCOQGMOOXQHCI-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.82
Rot. Bonds1

About 6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine

6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 166548017) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine.

Molecular Properties

Compound Name6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine
PubChem CID166548017
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCC(C)N1CCOCc2c(C#CC3(C)COC3)cccc21
InChIInChI=1S/C18H23NO2/c1-14(2)19-9-10-20-11-16-15(5-4-6-17(16)19)7-8-18(3)12-21-13-18/h4-6,14H,9-13H2,1-3H3
InChIKeyMSCOQGMOOXQHCI-UHFFFAOYSA-N
XLogP2.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane
CID 166548216
6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine
CID 167365345
6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine
CID 166547642
ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine
CID 166547585
5-(2-cyclopropylethynyl)-1-propan-2-yl-3,4-dihydro-2H-quinoline;5-[2-(1-ethylcyclopropyl)ethynyl]-1-propan-2-yl-3,4-dihydro-2H-quinoline;5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-3,4-dihydro-2H-quinoline;pentakis(5-[2-(1-methylcyclopropyl)ethynyl]-1-propan-2-yl-3,4-dihydro-2H-quinoline);7-methyl-5-[2-(1-methylcyclopropyl)ethynyl]-1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 167614440
5-pentyl-3-[1-[2-(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)ethynyl]cyclopropyl]-1,2-oxazole
CID 167271055
(1-propan-2-yl-2,3-dihydroindol-4-yl)methanol
CID 115114810
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-[6-[2-(1-methylcyclopropyl)ethynyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanimine
CID 166547958
5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one
CID 166548139
5-chloro-1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 121382679
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine?
The IUPAC name of 6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine (CID 166548017) is 6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine.
What is the SMILES notation for 6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine?
The canonical SMILES for 6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine is CC(C)N1CCOCc2c(C#CC3(C)COC3)cccc21.
What is the InChIKey of 6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine?
The InChIKey is MSCOQGMOOXQHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-14(2)19-9-10-20-11-16-15(5-4-6-17(16)19)7-8-18(3)12-21-13-18/h4-6,14H,9-13H2,1-3H3.
What are the key properties of 6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine?
6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 285.39 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 166548017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).