tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate

C18H23F2NO3 — CID 155699935

IUPACtert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate
SMILESCCC/C=C1/COc2cc(F)c(F)cc2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23F2NO3/c1-5-6-7-12-10-21(17(22)24-18(2,3)4)15-8-13(19)14(20)9-16(15)23-11-12/h7-9H,5-6,10-11H2,1-4H3/b12-7+
InChIKeyBJFFDIUTEWPKNA-KPKJPENVSA-N
MW339.38 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate

tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate (PubChem CID 155699935) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate
PubChem CID155699935
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Nametert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate
SMILESCCC/C=C1/COc2cc(F)c(F)cc2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23F2NO3/c1-5-6-7-12-10-21(17(22)24-18(2,3)4)15-8-13(19)14(20)9-16(15)23-11-12/h7-9H,5-6,10-11H2,1-4H3/b12-7+
InChIKeyBJFFDIUTEWPKNA-KPKJPENVSA-N
XLogP4.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate?
The IUPAC name of tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate (CID 155699935) is tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate is CCC/C=C1/COc2cc(F)c(F)cc2N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate?
The InChIKey is BJFFDIUTEWPKNA-KPKJPENVSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-5-6-7-12-10-21(17(22)24-18(2,3)4)15-8-13(19)14(20)9-16(15)23-11-12/h7-9H,5-6,10-11H2,1-4H3/b12-7+.
What are the key properties of tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate?
tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate has a molecular weight of 339.38 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-butylidene-7,8-difluoro-4H-1,5-benzoxazepine-5-carboxylate is sourced from PubChem (CID 155699935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).