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

C20H26F2N2O — CID 167365345

IUPAC6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCC(C)N1CCOCc2c(C#CC3CCCN3CC(F)F)cccc21
InChIInChI=1S/C20H26F2N2O/c1-15(2)24-11-12-25-14-18-16(5-3-7-19(18)24)8-9-17-6-4-10-23(17)13-20(21)22/h3,5,7,15,17,20H,4,6,10-14H2,1-2H3
InChIKeyGDDXTRQQIUPYAW-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.51
Rot. Bonds3

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

6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 167365345) has the molecular formula C20H26F2N2O and a molecular weight of 348.44 g/mol. Its IUPAC name is 6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine.

Molecular Properties

Compound Name6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine
PubChem CID167365345
Molecular FormulaC20H26F2N2O
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCC(C)N1CCOCc2c(C#CC3CCCN3CC(F)F)cccc21
InChIInChI=1S/C20H26F2N2O/c1-15(2)24-11-12-25-14-18-16(5-3-7-19(18)24)8-9-17-6-4-10-23(17)13-20(21)22/h3,5,7,15,17,20H,4,6,10-14H2,1-2H3
InChIKeyGDDXTRQQIUPYAW-UHFFFAOYSA-N
XLogP3.51
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine?
The IUPAC name of 6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine (CID 167365345) is 6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine.
What is the SMILES notation for 6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine?
The canonical SMILES for 6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine is CC(C)N1CCOCc2c(C#CC3CCCN3CC(F)F)cccc21.
What is the InChIKey of 6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine?
The InChIKey is GDDXTRQQIUPYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O/c1-15(2)24-11-12-25-14-18-16(5-3-7-19(18)24)8-9-17-6-4-10-23(17)13-20(21)22/h3,5,7,15,17,20H,4,6,10-14H2,1-2H3.
What are the key properties of 6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine?
6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 348.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]ethynyl]-1-propan-2-yl-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 167365345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).