tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C17H24ClNO4 — CID 86697515

IUPACtert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCc1c(Cl)cc(C(C)O)c2c1CN(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C17H24ClNO4/c1-10-13-9-19(16(21)23-17(3,4)5)6-7-22-15(13)12(11(2)20)8-14(10)18/h8,11,20H,6-7,9H2,1-5H3
InChIKeyCFHVWKSTUXGXAM-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.83
Rot. Bonds1

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

tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 86697515) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID86697515
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCc1c(Cl)cc(C(C)O)c2c1CN(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C17H24ClNO4/c1-10-13-9-19(16(21)23-17(3,4)5)6-7-22-15(13)12(11(2)20)8-14(10)18/h8,11,20H,6-7,9H2,1-5H3
InChIKeyCFHVWKSTUXGXAM-UHFFFAOYSA-N
XLogP3.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
CID 145004659
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-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578670
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 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578493
tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
CID 155364156
tert-butyl 7-formyl-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86222905
tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261180
tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate
CID 166777054
6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 22557211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 86697515) is tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is Cc1c(Cl)cc(C(C)O)c2c1CN(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is CFHVWKSTUXGXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-10-13-9-19(16(21)23-17(3,4)5)6-7-22-15(13)12(11(2)20)8-14(10)18/h8,11,20H,6-7,9H2,1-5H3.
What are the key properties of tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 341.84 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-9-(1-hydroxyethyl)-6-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 86697515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).