tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C18H26N2O4 — CID 68578670

IUPACtert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cccc(N3CCOCC3)c2C1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(21)20-9-12-23-16-6-4-5-15(14(16)13-20)19-7-10-22-11-8-19/h4-6H,7-13H2,1-3H3
InChIKeyBTOAEKYAVBCKHF-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.65
Rot. Bonds1

About tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 68578670) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID68578670
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cccc(N3CCOCC3)c2C1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(21)20-9-12-23-16-6-4-5-15(14(16)13-20)19-7-10-22-11-8-19/h4-6H,7-13H2,1-3H3
InChIKeyBTOAEKYAVBCKHF-UHFFFAOYSA-N
XLogP2.65
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate
CID 172799527
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
CID 155364156
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578493
15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155992414
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 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86648172
1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
CID 171499341
tert-butyl 3-amino-4-morpholin-4-ylbenzoate
CID 118548695
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 68578670) is tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2cccc(N3CCOCC3)c2C1.
What is the InChIKey of tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is BTOAEKYAVBCKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(21)20-9-12-23-16-6-4-5-15(14(16)13-20)19-7-10-22-11-8-19/h4-6H,7-13H2,1-3H3.
What are the key properties of tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 68578670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).