1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one

C16H22F3N3O2 — CID 56822444

IUPAC1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCCCN1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1
InChIInChI=1S/C16H22F3N3O2/c1-2-6-20-7-4-9-21(11-10-20)14(23)12-22-8-3-5-13(15(22)24)16(17,18)19/h3,5,8H,2,4,6-7,9-12H2,1H3
InChIKeyRBZUIUINZJJPPM-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.81
Rot. Bonds4

About 1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one

1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 56822444) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID56822444
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCCCN1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1
InChIInChI=1S/C16H22F3N3O2/c1-2-6-20-7-4-9-21(11-10-20)14(23)12-22-8-3-5-13(15(22)24)16(17,18)19/h3,5,8H,2,4,6-7,9-12H2,1H3
InChIKeyRBZUIUINZJJPPM-UHFFFAOYSA-N
XLogP1.81
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one (CID 56822444) is 1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one is CCCN1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1.
What is the InChIKey of 1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is RBZUIUINZJJPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-2-6-20-7-4-9-21(11-10-20)14(23)12-22-8-3-5-13(15(22)24)16(17,18)19/h3,5,8H,2,4,6-7,9-12H2,1H3.
What are the key properties of 1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 345.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(4-propyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 56822444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).