dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate

C17H15NO5 — CID 143559623

IUPACdimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)NCc1cccc(C(=O)OC)c1O2
InChIInChI=1S/C17H15NO5/c1-21-16(19)10-6-7-14-13(8-10)18-9-11-4-3-5-12(15(11)23-14)17(20)22-2/h3-8,18H,9H2,1-2H3
InChIKeyLPMSZUGKZVYENC-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.98
Rot. Bonds2

About dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate

dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate (PubChem CID 143559623) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate
PubChem CID143559623
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namedimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)NCc1cccc(C(=O)OC)c1O2
InChIInChI=1S/C17H15NO5/c1-21-16(19)10-6-7-14-13(8-10)18-9-11-4-3-5-12(15(11)23-14)17(20)22-2/h3-8,18H,9H2,1-2H3
InChIKeyLPMSZUGKZVYENC-UHFFFAOYSA-N
XLogP2.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
CID 130120340
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
methyl 9H-xanthene-1-carboxylate
CID 66809757
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100069
methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 57332140
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 45043237
methyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 130045390
methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
CID 139748950
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate?
The IUPAC name of dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate (CID 143559623) is dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate.
What is the SMILES notation for dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate?
The canonical SMILES for dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate is COC(=O)c1ccc2c(c1)NCc1cccc(C(=O)OC)c1O2.
What is the InChIKey of dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate?
The InChIKey is LPMSZUGKZVYENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-21-16(19)10-6-7-14-13(8-10)18-9-11-4-3-5-12(15(11)23-14)17(20)22-2/h3-8,18H,9H2,1-2H3.
What are the key properties of dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate?
dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate has a molecular weight of 313.31 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate is sourced from PubChem (CID 143559623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).