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

C19H25F3N2O3S — CID 155866501

IUPAC4-(2-methoxyethyl)-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCCC1CN(Cc2sccc2C)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2OS.C2HF3O2/c1-14-6-9-21-17(14)13-18-10-15(5-8-20-2)11-19-7-3-4-16(19)12-18;3-2(4,5)1(6)7/h3-4,6-7,9,15H,5,8,10-13H2,1-2H3;(H,6,7)
InChIKeyAVPOUIFSZCMEGO-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.16
Rot. Bonds5

About 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

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 (PubChem CID 155866501) has the molecular formula C19H25F3N2O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(2-methoxyethyl)-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155866501
Molecular FormulaC19H25F3N2O3S
Molecular Weight418.48 g/mol
Exact Mass418.15
IUPAC Name4-(2-methoxyethyl)-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCCC1CN(Cc2sccc2C)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2OS.C2HF3O2/c1-14-6-9-21-17(14)13-18-10-15(5-8-20-2)11-19-7-3-4-16(19)12-18;3-2(4,5)1(6)7/h3-4,6-7,9,15H,5,8,10-13H2,1-2H3;(H,6,7)
InChIKeyAVPOUIFSZCMEGO-UHFFFAOYSA-N
XLogP4.16
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-2-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155866449
N,N-dimethyl-2-[2-[2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155866514
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
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-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 131695771
N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide
CID 131695958
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
N-[2-[5-[(3-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155863842
4-methyl-5-[[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155840301
5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844173
N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155866877
N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155866555

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCC1CN(Cc2sccc2C)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AVPOUIFSZCMEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS.C2HF3O2/c1-14-6-9-21-17(14)13-18-10-15(5-8-20-2)11-19-7-3-4-16(19)12-18;3-2(4,5)1(6)7/h3-4,6-7,9,15H,5,8,10-13H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 418.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155866501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).