6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane

C19H27NO — CID 166548216

IUPAC6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane
SMILESCC.CC(C)N1CCOCc2c(C#CC3CC3)cccc21
InChIInChI=1S/C17H21NO.C2H6/c1-13(2)18-10-11-19-12-16-15(4-3-5-17(16)18)9-8-14-6-7-14;1-2/h3-5,13-14H,6-7,10-12H2,1-2H3;1-2H3
InChIKeyUZZFSEVDNVJIMG-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.22
Rot. Bonds1

About 6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane

6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane (PubChem CID 166548216) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane.

Molecular Properties

Compound Name6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane
PubChem CID166548216
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane
SMILESCC.CC(C)N1CCOCc2c(C#CC3CC3)cccc21
InChIInChI=1S/C17H21NO.C2H6/c1-13(2)18-10-11-19-12-16-15(4-3-5-17(16)18)9-8-14-6-7-14;1-2/h3-5,13-14H,6-7,10-12H2,1-2H3;1-2H3
InChIKeyUZZFSEVDNVJIMG-UHFFFAOYSA-N
XLogP4.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3-methyloxetan-3-yl)ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine
CID 166548017
6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine
CID 167365345
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
6-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine
CID 166547642
5-chloro-1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 121382679
(1-propan-2-yl-2,3-dihydroindol-4-yl)methanol
CID 115114810
N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 167378525
ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine
CID 166547585
1-(2-cyclopropylethynyl)-2-ethylbenzene
CID 130055738
4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid
CID 68715631
2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile
CID 110669819
1-propan-2-yl-4-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 176766892

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane?
The IUPAC name of 6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane (CID 166548216) is 6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane.
What is the SMILES notation for 6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane?
The canonical SMILES for 6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane is CC.CC(C)N1CCOCc2c(C#CC3CC3)cccc21.
What is the InChIKey of 6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane?
The InChIKey is UZZFSEVDNVJIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C2H6/c1-13(2)18-10-11-19-12-16-15(4-3-5-17(16)18)9-8-14-6-7-14;1-2/h3-5,13-14H,6-7,10-12H2,1-2H3;1-2H3.
What are the key properties of 6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane?
6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane has a molecular weight of 285.43 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropylethynyl)-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine;ethane is sourced from PubChem (CID 166548216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).