7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

C18H17ClF3NO2 — CID 18387398

IUPAC7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESCCCC1OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C18H17ClF3NO2/c1-2-3-15-16(24)23-14-7-6-12(19)10-13(14)17(25-15,18(20,21)22)9-8-11-4-5-11/h6-7,10-11,15H,2-5H2,1H3,(H,23,24)
InChIKeyUZNAQYSRJBUJQZ-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.65
Rot. Bonds2

About 7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 18387398) has the molecular formula C18H17ClF3NO2 and a molecular weight of 371.79 g/mol. Its IUPAC name is 7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID18387398
Molecular FormulaC18H17ClF3NO2
Molecular Weight371.79 g/mol
Exact Mass371.09
IUPAC Name7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESCCCC1OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C18H17ClF3NO2/c1-2-3-15-16(24)23-14-7-6-12(19)10-13(14)17(25-15,18(20,21)22)9-8-11-4-5-11/h6-7,10-11,15H,2-5H2,1H3,(H,23,24)
InChIKeyUZNAQYSRJBUJQZ-UHFFFAOYSA-N
XLogP4.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.65
H-Bond Donors ≤ 51
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 7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 18387398) is 7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is CCCC1OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of 7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is UZNAQYSRJBUJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO2/c1-2-3-15-16(24)23-14-7-6-12(19)10-13(14)17(25-15,18(20,21)22)9-8-11-4-5-11/h6-7,10-11,15H,2-5H2,1H3,(H,23,24).
What are the key properties of 7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 371.79 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 18387398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).