tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C17H22FNO3 — CID 68578325

IUPACtert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESC=C(C)c1ccc(F)c2c1OCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22FNO3/c1-11(2)12-6-7-14(18)13-10-19(8-9-21-15(12)13)16(20)22-17(3,4)5/h6-7H,1,8-10H2,2-5H3
InChIKeyKFYSIDZDXGYUMC-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.99
Rot. Bonds1

About tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 68578325) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID68578325
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESC=C(C)c1ccc(F)c2c1OCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22FNO3/c1-11(2)12-6-7-14(18)13-10-19(8-9-21-15(12)13)16(20)22-17(3,4)5/h6-7H,1,8-10H2,2-5H3
InChIKeyKFYSIDZDXGYUMC-UHFFFAOYSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 68578325) is tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is C=C(C)c1ccc(F)c2c1OCCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is KFYSIDZDXGYUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11(2)12-6-7-14(18)13-10-19(8-9-21-15(12)13)16(20)22-17(3,4)5/h6-7H,1,8-10H2,2-5H3.
What are the key properties of tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 68578325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).