N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid

C13H18F3N3O3 — CID 155866490

IUPACN-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CC1CNCc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O.C2HF3O2/c1-12-11(15)5-9-6-13-7-10-3-2-4-14(10)8-9;3-2(4,5)1(6)7/h2-4,9,13H,5-8H2,1H3,(H,12,15);(H,6,7)
InChIKeyXWOJBMBLHBULAH-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.98
Rot. Bonds2

About N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid

N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155866490) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155866490
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC NameN-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CC1CNCc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O.C2HF3O2/c1-12-11(15)5-9-6-13-7-10-3-2-4-14(10)8-9;3-2(4,5)1(6)7/h2-4,9,13H,5-8H2,1H3,(H,12,15);(H,6,7)
InChIKeyXWOJBMBLHBULAH-UHFFFAOYSA-N
XLogP0.98
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[2-(naphthalen-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155866463
2-[2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155866468
2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide
CID 131696145
2-[2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155866850
2-(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155866886
2-[5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155863599
2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155866539
N-methyl-2-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide;2,2,2-trifluoroacetic acid
CID 171694951
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
4-(2-methoxyethyl)-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155866501
2-[5-[(4-ethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155861975
N-methyl-2-[5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155860747

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid (CID 155866490) is N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid is CNC(=O)CC1CNCc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XWOJBMBLHBULAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.C2HF3O2/c1-12-11(15)5-9-6-13-7-10-3-2-4-14(10)8-9;3-2(4,5)1(6)7/h2-4,9,13H,5-8H2,1H3,(H,12,15);(H,6,7).
What are the key properties of N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid?
N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 321.30 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).