[1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate

C22H26N4O4 — CID 134786309

IUPAC[1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1CCN(C(=O)Nc2ccccc2)CC(=O)N(C)c2ccccc21
InChIInChI=1S/C22H26N4O4/c1-3-23-22(29)30-19-13-14-26(21(28)24-16-9-5-4-6-10-16)15-20(27)25(2)18-12-8-7-11-17(18)19/h4-12,19H,3,13-15H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyAYBHDDYXWQPGLV-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.37
Rot. Bonds3

About [1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate

[1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate (PubChem CID 134786309) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is [1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate
PubChem CID134786309
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name[1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1CCN(C(=O)Nc2ccccc2)CC(=O)N(C)c2ccccc21
InChIInChI=1S/C22H26N4O4/c1-3-23-22(29)30-19-13-14-26(21(28)24-16-9-5-4-6-10-16)15-20(27)25(2)18-12-8-7-11-17(18)19/h4-12,19H,3,13-15H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyAYBHDDYXWQPGLV-UHFFFAOYSA-N
XLogP3.37
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate?
The IUPAC name of [1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate (CID 134786309) is [1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate.
What is the SMILES notation for [1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate?
The canonical SMILES for [1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate is CCNC(=O)OC1CCN(C(=O)Nc2ccccc2)CC(=O)N(C)c2ccccc21.
What is the InChIKey of [1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate?
The InChIKey is AYBHDDYXWQPGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-23-22(29)30-19-13-14-26(21(28)24-16-9-5-4-6-10-16)15-20(27)25(2)18-12-8-7-11-17(18)19/h4-12,19H,3,13-15H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of [1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate?
[1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate has a molecular weight of 410.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate is sourced from PubChem (CID 134786309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).