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

C23H24F3N3O4 — CID 134786716

IUPAC[1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCC(=O)N(C)c2ccccc21
InChIInChI=1S/C23H24F3N3O4/c1-3-27-22(32)33-19-14-29(21(31)15-8-10-16(11-9-15)23(24,25)26)13-12-20(30)28(2)18-7-5-4-6-17(18)19/h4-11,19H,3,12-14H2,1-2H3,(H,27,32)
InChIKeyHALMVIYHFKAULM-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.00
Rot. Bonds3

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

[1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate (PubChem CID 134786716) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is [1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate
PubChem CID134786716
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name[1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCC(=O)N(C)c2ccccc21
InChIInChI=1S/C23H24F3N3O4/c1-3-27-22(32)33-19-14-29(21(31)15-8-10-16(11-9-15)23(24,25)26)13-12-20(30)28(2)18-7-5-4-6-17(18)19/h4-11,19H,3,12-14H2,1-2H3,(H,27,32)
InChIKeyHALMVIYHFKAULM-UHFFFAOYSA-N
XLogP4.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate?
The IUPAC name of [1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate (CID 134786716) is [1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate.
What is the SMILES notation for [1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate?
The canonical SMILES for [1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate is CCNC(=O)OC1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCC(=O)N(C)c2ccccc21.
What is the InChIKey of [1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate?
The InChIKey is HALMVIYHFKAULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-3-27-22(32)33-19-14-29(21(31)15-8-10-16(11-9-15)23(24,25)26)13-12-20(30)28(2)18-7-5-4-6-17(18)19/h4-11,19H,3,12-14H2,1-2H3,(H,27,32).
What are the key properties of [1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate?
[1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate has a molecular weight of 463.46 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-oxo-5-[4-(trifluoromethyl)benzoyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-7-yl] N-ethylcarbamate is sourced from PubChem (CID 134786716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).