N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide

C9H12F3N3O3 — CID 100929415

IUPACN-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide
SMILESCNC(=O)C1C(=O)NCCCN1C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-13-6(16)5-7(17)14-3-2-4-15(5)8(18)9(10,11)12/h5H,2-4H2,1H3,(H,13,16)(H,14,17)
InChIKeyPGBOFUVRKRRGDZ-UHFFFAOYSA-N
MW267.21 g/mol
LogP-0.99
Rot. Bonds1

About N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide

N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide (PubChem CID 100929415) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide.

Molecular Properties

Compound NameN-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide
PubChem CID100929415
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC NameN-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide
SMILESCNC(=O)C1C(=O)NCCCN1C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-13-6(16)5-7(17)14-3-2-4-15(5)8(18)9(10,11)12/h5H,2-4H2,1H3,(H,13,16)(H,14,17)
InChIKeyPGBOFUVRKRRGDZ-UHFFFAOYSA-N
XLogP-0.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide?
The IUPAC name of N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide (CID 100929415) is N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide.
What is the SMILES notation for N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide?
The canonical SMILES for N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide is CNC(=O)C1C(=O)NCCCN1C(=O)C(F)(F)F.
What is the InChIKey of N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide?
The InChIKey is PGBOFUVRKRRGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-13-6(16)5-7(17)14-3-2-4-15(5)8(18)9(10,11)12/h5H,2-4H2,1H3,(H,13,16)(H,14,17).
What are the key properties of N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide?
N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide has a molecular weight of 267.21 g/mol, XLogP of -0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-oxo-1-(2,2,2-trifluoroacetyl)-1,4-diazepane-2-carboxamide is sourced from PubChem (CID 100929415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).