6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate

C22H25NO5 — CID 172799527

IUPAC6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cccc(C(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C22H25NO5/c1-22(2,3)28-21(25)23-12-13-26-19-11-7-10-17(18(19)14-23)20(24)27-15-16-8-5-4-6-9-16/h4-11H,12-15H2,1-3H3
InChIKeyQRBAEGRGPXXUSV-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.17
Rot. Bonds3

About 6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate

6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate (PubChem CID 172799527) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate
PubChem CID172799527
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cccc(C(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C22H25NO5/c1-22(2,3)28-21(25)23-12-13-26-19-11-7-10-17(18(19)14-23)20(24)27-15-16-8-5-4-6-9-16/h4-11H,12-15H2,1-3H3
InChIKeyQRBAEGRGPXXUSV-UHFFFAOYSA-N
XLogP4.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate with MolForge

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Related Compounds

8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578670
4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 10566356
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
CID 155364156
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
CID 153393655
benzyl 8-(chloromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 165474017
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate (CID 172799527) is 6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate is CC(C)(C)OC(=O)N1CCOc2cccc(C(=O)OCc3ccccc3)c2C1.
What is the InChIKey of 6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate?
The InChIKey is QRBAEGRGPXXUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(2,3)28-21(25)23-12-13-26-19-11-7-10-17(18(19)14-23)20(24)27-15-16-8-5-4-6-9-16/h4-11H,12-15H2,1-3H3.
What are the key properties of 6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate?
6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate has a molecular weight of 383.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate is sourced from PubChem (CID 172799527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).