1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one

C17H15F3N2O3 — CID 71936245

IUPAC1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CCN1
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)12-3-1-2-11(10-12)13-4-5-14(25-13)16(24)22-8-6-15(23)21-7-9-22/h1-5,10H,6-9H2,(H,21,23)
InChIKeyYXIBXRZGEPSSGJ-UHFFFAOYSA-N
MW352.31 g/mol
LogP2.93
Rot. Bonds2

About 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one

1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one (PubChem CID 71936245) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one
PubChem CID71936245
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CCN1
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)12-3-1-2-11(10-12)13-4-5-14(25-13)16(24)22-8-6-15(23)21-7-9-22/h1-5,10H,6-9H2,(H,21,23)
InChIKeyYXIBXRZGEPSSGJ-UHFFFAOYSA-N
XLogP2.93
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one (CID 71936245) is 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CCN1.
What is the InChIKey of 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one?
The InChIKey is YXIBXRZGEPSSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c18-17(19,20)12-3-1-2-11(10-12)13-4-5-14(25-13)16(24)22-8-6-15(23)21-7-9-22/h1-5,10H,6-9H2,(H,21,23).
What are the key properties of 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one?
1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one has a molecular weight of 352.31 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 71936245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).