5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C15H24F3N5O3 — CID 171789932

IUPAC5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCNCC(=O)NC1CN(CC(F)(F)F)CCC2CCC(C(N)=O)N2C1=O
InChIInChI=1S/C15H24F3N5O3/c1-20-6-12(24)21-10-7-22(8-15(16,17)18)5-4-9-2-3-11(13(19)25)23(9)14(10)26/h9-11,20H,2-8H2,1H3,(H2,19,25)(H,21,24)
InChIKeyINTPVMHBZKQHHT-UHFFFAOYSA-N
MW379.38 g/mol
LogP-1.20
Rot. Bonds5

About 5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 171789932) has the molecular formula C15H24F3N5O3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

Compound Name5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
PubChem CID171789932
Molecular FormulaC15H24F3N5O3
Molecular Weight379.38 g/mol
Exact Mass379.18
IUPAC Name5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCNCC(=O)NC1CN(CC(F)(F)F)CCC2CCC(C(N)=O)N2C1=O
InChIInChI=1S/C15H24F3N5O3/c1-20-6-12(24)21-10-7-22(8-15(16,17)18)5-4-9-2-3-11(13(19)25)23(9)14(10)26/h9-11,20H,2-8H2,1H3,(H2,19,25)(H,21,24)
InChIKeyINTPVMHBZKQHHT-UHFFFAOYSA-N
XLogP-1.20
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The IUPAC name of 5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 171789932) is 5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.
What is the SMILES notation for 5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The canonical SMILES for 5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is CNCC(=O)NC1CN(CC(F)(F)F)CCC2CCC(C(N)=O)N2C1=O.
What is the InChIKey of 5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The InChIKey is INTPVMHBZKQHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O3/c1-20-6-12(24)21-10-7-22(8-15(16,17)18)5-4-9-2-3-11(13(19)25)23(9)14(10)26/h9-11,20H,2-8H2,1H3,(H2,19,25)(H,21,24).
What are the key properties of 5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 379.38 g/mol, XLogP of -1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 171789932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).