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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Related Compounds

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tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate
CID 126844512
tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 158873903
9-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 170727077
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261296
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
(Z)-4-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pent-2-enoic acid
CID 18008950
tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114995
tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494664
tert-butyl 6-methyl-5-[(2Z,4E)-3-methylocta-2,4-dien-2-yl]-2,3-dihydro-1,4-oxazine-4-carboxylate
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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).