ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine

C20H26F3NO — CID 166547585

IUPACethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESCC.CC(C)N1CCCOc2c(C#CC3(C(F)(F)F)CC3)cccc21
InChIInChI=1S/C18H20F3NO.C2H6/c1-13(2)22-11-4-12-23-16-14(5-3-6-15(16)22)7-8-17(9-10-17)18(19,20)21;1-2/h3,5-6,13H,4,9-12H2,1-2H3;1-2H3
InChIKeyUHWZSEUGVXQSGJ-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.40
Rot. Bonds1

About ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine

ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 166547585) has the molecular formula C20H26F3NO and a molecular weight of 353.43 g/mol. Its IUPAC name is ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Nameethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID166547585
Molecular FormulaC20H26F3NO
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Nameethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESCC.CC(C)N1CCCOc2c(C#CC3(C(F)(F)F)CC3)cccc21
InChIInChI=1S/C18H20F3NO.C2H6/c1-13(2)22-11-4-12-23-16-14(5-3-6-15(16)22)7-8-17(9-10-17)18(19,20)21;1-2/h3,5-6,13H,4,9-12H2,1-2H3;1-2H3
InChIKeyUHWZSEUGVXQSGJ-UHFFFAOYSA-N
XLogP5.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine (CID 166547585) is ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine is CC.CC(C)N1CCCOc2c(C#CC3(C(F)(F)F)CC3)cccc21.
What is the InChIKey of ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is UHWZSEUGVXQSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO.C2H6/c1-13(2)22-11-4-12-23-16-14(5-3-6-15(16)22)7-8-17(9-10-17)18(19,20)21;1-2/h3,5-6,13H,4,9-12H2,1-2H3;1-2H3.
What are the key properties of ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine?
ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 353.43 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 166547585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).