10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate

C20H19NO5 — CID 19018525

IUPAC10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC(C)(C)C)ccc2c1=c1ccccc1=NOC=2
InChIInChI=1S/C20H19NO5/c1-20(2,3)26-18(22)14-10-9-12-11-25-21-15-8-6-5-7-13(15)16(12)17(14)19(23)24-4/h5-11H,1-4H3
InChIKeyHHKAJWKKSAKADL-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.02
Rot. Bonds2

About 10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate

10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate (PubChem CID 19018525) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate.

Molecular Properties

Compound Name10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate
PubChem CID19018525
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC(C)(C)C)ccc2c1=c1ccccc1=NOC=2
InChIInChI=1S/C20H19NO5/c1-20(2,3)26-18(22)14-10-9-12-11-25-21-15-8-6-5-7-13(15)16(12)17(14)19(23)24-4/h5-11H,1-4H3
InChIKeyHHKAJWKKSAKADL-UHFFFAOYSA-N
XLogP2.02
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate?
The IUPAC name of 10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate (CID 19018525) is 10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate.
What is the SMILES notation for 10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate?
The canonical SMILES for 10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate is COC(=O)c1c(C(=O)OC(C)(C)C)ccc2c1=c1ccccc1=NOC=2.
What is the InChIKey of 10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate?
The InChIKey is HHKAJWKKSAKADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-20(2,3)26-18(22)14-10-9-12-11-25-21-15-8-6-5-7-13(15)16(12)17(14)19(23)24-4/h5-11H,1-4H3.
What are the key properties of 10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate?
10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate has a molecular weight of 353.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-tert-butyl 11-O-methyl benzo[d][2,1]benzoxazepine-10,11-dicarboxylate is sourced from PubChem (CID 19018525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).