diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate

C14H18N2O5 — CID 122445494

IUPACdiethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate
SMILESCCOC(=O)c1cnc2c(c1)OCCN(C(=O)OCC)C2
InChIInChI=1S/C14H18N2O5/c1-3-19-13(17)10-7-12-11(15-8-10)9-16(5-6-21-12)14(18)20-4-2/h7-8H,3-6,9H2,1-2H3
InChIKeyCINVWSIVEFJLDK-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.61
Rot. Bonds3

About diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate

diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate (PubChem CID 122445494) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate
PubChem CID122445494
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namediethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate
SMILESCCOC(=O)c1cnc2c(c1)OCCN(C(=O)OCC)C2
InChIInChI=1S/C14H18N2O5/c1-3-19-13(17)10-7-12-11(15-8-10)9-16(5-6-21-12)14(18)20-4-2/h7-8H,3-6,9H2,1-2H3
InChIKeyCINVWSIVEFJLDK-UHFFFAOYSA-N
XLogP1.61
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate?
The IUPAC name of diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate (CID 122445494) is diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate.
What is the SMILES notation for diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate?
The canonical SMILES for diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate is CCOC(=O)c1cnc2c(c1)OCCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate?
The InChIKey is CINVWSIVEFJLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-19-13(17)10-7-12-11(15-8-10)9-16(5-6-21-12)14(18)20-4-2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate?
diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate has a molecular weight of 294.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate is sourced from PubChem (CID 122445494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).