ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C19H25ClN2O6 — CID 70666981

IUPACethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)COc1c(NC(C)=O)cc2c(c1Cl)CCN(C(=O)OCC)CC2
InChIInChI=1S/C19H25ClN2O6/c1-4-26-16(24)11-28-18-15(21-12(3)23)10-13-6-8-22(19(25)27-5-2)9-7-14(13)17(18)20/h10H,4-9,11H2,1-3H3,(H,21,23)
InChIKeyPEPRUYRICXTRLO-UHFFFAOYSA-N
MW412.87 g/mol
LogP2.80
Rot. Bonds6

About ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 70666981) has the molecular formula C19H25ClN2O6 and a molecular weight of 412.87 g/mol. Its IUPAC name is ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID70666981
Molecular FormulaC19H25ClN2O6
Molecular Weight412.87 g/mol
Exact Mass412.14
IUPAC Nameethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)COc1c(NC(C)=O)cc2c(c1Cl)CCN(C(=O)OCC)CC2
InChIInChI=1S/C19H25ClN2O6/c1-4-26-16(24)11-28-18-15(21-12(3)23)10-13-6-8-22(19(25)27-5-2)9-7-14(13)17(18)20/h10H,4-9,11H2,1-3H3,(H,21,23)
InChIKeyPEPRUYRICXTRLO-UHFFFAOYSA-N
XLogP2.80
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 70666981) is ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CCOC(=O)COc1c(NC(C)=O)cc2c(c1Cl)CCN(C(=O)OCC)CC2.
What is the InChIKey of ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is PEPRUYRICXTRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O6/c1-4-26-16(24)11-28-18-15(21-12(3)23)10-13-6-8-22(19(25)27-5-2)9-7-14(13)17(18)20/h10H,4-9,11H2,1-3H3,(H,21,23).
What are the key properties of ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-acetamido-6-chloro-7-(2-ethoxy-2-oxoethoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 70666981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).