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

C20H28F3N3O4 — CID 155848002

IUPAC2-[[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
SMILESO=C(COC1CN(CC2CC2)Cc2cccn2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c22-18(20-7-1-2-8-20)14-23-17-12-19(10-15-5-6-15)11-16-4-3-9-21(16)13-17;3-2(4,5)1(6)7/h3-4,9,15,17H,1-2,5-8,10-14H2;(H,6,7)
InChIKeyPXJIHPQVOCDGAA-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.35
Rot. Bonds5

About 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

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 (PubChem CID 155848002) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID155848002
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name2-[[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
SMILESO=C(COC1CN(CC2CC2)Cc2cccn2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c22-18(20-7-1-2-8-20)14-23-17-12-19(10-15-5-6-15)11-16-4-3-9-21(16)13-17;3-2(4,5)1(6)7/h3-4,9,15,17H,1-2,5-8,10-14H2;(H,6,7)
InChIKeyPXJIHPQVOCDGAA-UHFFFAOYSA-N
XLogP2.35
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.35
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-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155825161
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
1-Pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid
CID 155830545
2-[[2-[(1-Methylpyrazol-4-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 155830669
2-[[2-[(1-Ethylpyrazol-4-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 155830999
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COC1CN(CC2CC2)Cc2cccn2C1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PXJIHPQVOCDGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c22-18(20-7-1-2-8-20)14-23-17-12-19(10-15-5-6-15)11-16-4-3-9-21(16)13-17;3-2(4,5)1(6)7/h3-4,9,15,17H,1-2,5-8,10-14H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 431.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155848002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).