2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H26F3N3O4 — CID 155843487

IUPAC2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CN(C2CCC2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-17(2)16(20)12-21-15-10-18-8-4-7-14(18)9-19(11-15)13-5-3-6-13;3-2(4,5)1(6)7/h4,7-8,13,15H,3,5-6,9-12H2,1-2H3;(H,6,7)
InChIKeyPEHKDMRGAJMZIF-UHFFFAOYSA-N
MW405.42 g/mol
LogP1.96
Rot. Bonds4

About 2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155843487) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155843487
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC Name2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CN(C2CCC2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-17(2)16(20)12-21-15-10-18-8-4-7-14(18)9-19(11-15)13-5-3-6-13;3-2(4,5)1(6)7/h4,7-8,13,15H,3,5-6,9-12H2,1-2H3;(H,6,7)
InChIKeyPEHKDMRGAJMZIF-UHFFFAOYSA-N
XLogP1.96
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 127022522
N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155826981
4-Methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828965
2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155829360
2-[[2-[(2,5-Dimethylpyrazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155830408
(5aS,8aS)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155830430
N,N-dimethyl-2-[(2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155836367
N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155844215
(5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155844587
2-[[2-(Oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155845028
2-[[2-(Cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155848002
1-(4-Ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155848611

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155843487) is 2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC1CN(C2CCC2)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PEHKDMRGAJMZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C2HF3O2/c1-17(2)16(20)12-21-15-10-18-8-4-7-14(18)9-19(11-15)13-5-3-6-13;3-2(4,5)1(6)7/h4,7-8,13,15H,3,5-6,9-12H2,1-2H3;(H,6,7).
What are the key properties of 2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 405.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).