1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one

C10H11F3N2O2 — CID 115101565

IUPAC1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccco2)C(C(F)(F)F)CN1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)7-6-14-8(16)3-4-15(7)9-2-1-5-17-9/h1-2,5,7H,3-4,6H2,(H,14,16)
InChIKeyKCMKGAAKPDPOHA-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.54
Rot. Bonds1

About 1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one

1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (PubChem CID 115101565) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
PubChem CID115101565
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccco2)C(C(F)(F)F)CN1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)7-6-14-8(16)3-4-15(7)9-2-1-5-17-9/h1-2,5,7H,3-4,6H2,(H,14,16)
InChIKeyKCMKGAAKPDPOHA-UHFFFAOYSA-N
XLogP1.54
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(furan-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 137657036
Allylfurylamine
CID 67975741
N-(2-fluoroethyl)furan-2-amine
CID 141369242
N,N'-bis(furan-2-yl)ethane-1,2-diamine
CID 14274752
1-(Furan-2-yl)-2-(trifluoromethyl)piperazine
CID 115101312
4-(Furan-2-yl)-5-(trifluoromethyl)piperazin-2-one
CID 115101434
1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101567
1-(Furan-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101697
1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101699
1-(5-Bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101700
1-(1-Fluoropropan-2-yl)-3-(furan-2-yl)urea
CID 130612854
1-[(2S)-1-fluoropropan-2-yl]-3-(furan-2-yl)urea
CID 130639944

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (CID 115101565) is 1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is O=C1CCN(c2ccco2)C(C(F)(F)F)CN1.
What is the InChIKey of 1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The InChIKey is KCMKGAAKPDPOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c11-10(12,13)7-6-14-8(16)3-4-15(7)9-2-1-5-17-9/h1-2,5,7H,3-4,6H2,(H,14,16).
What are the key properties of 1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one has a molecular weight of 248.20 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115101565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).