tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C22H20ClF2NO4 — CID 171833487

IUPACtert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(Cl)cc(-c3coc4c(F)c(F)ccc34)cc2C1
InChIInChI=1S/C22H20ClF2NO4/c1-22(2,3)30-21(27)26-6-7-28-19-13(10-26)8-12(9-16(19)23)15-11-29-20-14(15)4-5-17(24)18(20)25/h4-5,8-9,11H,6-7,10H2,1-3H3
InChIKeyFTYPYTKHKLQMGE-UHFFFAOYSA-N
MW435.85 g/mol
LogP6.16
Rot. Bonds1

About tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 171833487) has the molecular formula C22H20ClF2NO4 and a molecular weight of 435.85 g/mol. Its IUPAC name is tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID171833487
Molecular FormulaC22H20ClF2NO4
Molecular Weight435.85 g/mol
Exact Mass435.10
IUPAC Nametert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(Cl)cc(-c3coc4c(F)c(F)ccc34)cc2C1
InChIInChI=1S/C22H20ClF2NO4/c1-22(2,3)30-21(27)26-6-7-28-19-13(10-26)8-12(9-16(19)23)15-11-29-20-14(15)4-5-17(24)18(20)25/h4-5,8-9,11H,6-7,10H2,1-3H3
InChIKeyFTYPYTKHKLQMGE-UHFFFAOYSA-N
XLogP6.16
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.85
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578732
tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86648172
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
CID 86767352
tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578326
tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 88950584
tert-butyl 7-chloro-8-morpholin-4-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
CID 67279788
tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86697515
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578493
tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
CID 155662856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 171833487) is tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2c(Cl)cc(-c3coc4c(F)c(F)ccc34)cc2C1.
What is the InChIKey of tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is FTYPYTKHKLQMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2NO4/c1-22(2,3)30-21(27)26-6-7-28-19-13(10-26)8-12(9-16(19)23)15-11-29-20-14(15)4-5-17(24)18(20)25/h4-5,8-9,11H,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 435.85 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-chloro-7-(6,7-difluoro-1-benzofuran-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 171833487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).