ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate

C18H25N3O5 — CID 118738647

IUPACethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
SMILESCCOC(=O)N1CCC(OC)c2ccccc2N(CC(=O)NC)C(=O)C1
InChIInChI=1S/C18H25N3O5/c1-4-26-18(24)20-10-9-15(25-3)13-7-5-6-8-14(13)21(17(23)12-20)11-16(22)19-2/h5-8,15H,4,9-12H2,1-3H3,(H,19,22)
InChIKeyYEQSVXBWQLRSAK-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.32
Rot. Bonds4

About ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate

ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate (PubChem CID 118738647) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
PubChem CID118738647
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nameethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
SMILESCCOC(=O)N1CCC(OC)c2ccccc2N(CC(=O)NC)C(=O)C1
InChIInChI=1S/C18H25N3O5/c1-4-26-18(24)20-10-9-15(25-3)13-7-5-6-8-14(13)21(17(23)12-20)11-16(22)19-2/h5-8,15H,4,9-12H2,1-3H3,(H,19,22)
InChIKeyYEQSVXBWQLRSAK-UHFFFAOYSA-N
XLogP1.32
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
The IUPAC name of ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate (CID 118738647) is ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
The canonical SMILES for ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate is CCOC(=O)N1CCC(OC)c2ccccc2N(CC(=O)NC)C(=O)C1.
What is the InChIKey of ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
The InChIKey is YEQSVXBWQLRSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-4-26-18(24)20-10-9-15(25-3)13-7-5-6-8-14(13)21(17(23)12-20)11-16(22)19-2/h5-8,15H,4,9-12H2,1-3H3,(H,19,22).
What are the key properties of ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate is sourced from PubChem (CID 118738647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).