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

C22H28F3N3O5 — CID 155866468

IUPAC2-[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
SMILESCNC(=O)CC1CN(Cc2cc(OC)cc(OC)c2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3.C2HF3O2/c1-21-20(24)9-16-12-22(14-17-5-4-6-23(17)13-16)11-15-7-18(25-2)10-19(8-15)26-3;3-2(4,5)1(6)7/h4-8,10,16H,9,11-14H2,1-3H3,(H,21,24);(H,6,7)
InChIKeyNPABJDNBKRHQEX-UHFFFAOYSA-N
MW471.48 g/mol
LogP2.91
Rot. Bonds6

About 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

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 (PubChem CID 155866468) has the molecular formula C22H28F3N3O5 and a molecular weight of 471.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155866468
Molecular FormulaC22H28F3N3O5
Molecular Weight471.48 g/mol
Exact Mass471.20
IUPAC Name2-[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
SMILESCNC(=O)CC1CN(Cc2cc(OC)cc(OC)c2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3.C2HF3O2/c1-21-20(24)9-16-12-22(14-17-5-4-6-23(17)13-16)11-15-7-18(25-2)10-19(8-15)26-3;3-2(4,5)1(6)7/h4-8,10,16H,9,11-14H2,1-3H3,(H,21,24);(H,6,7)
InChIKeyNPABJDNBKRHQEX-UHFFFAOYSA-N
XLogP2.91
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-[(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
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
2-[5-[(2-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155860751
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
2-[5-[(3,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155861561
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
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
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
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
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-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide
CID 131696145

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CC1CN(Cc2cc(OC)cc(OC)c2)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NPABJDNBKRHQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.C2HF3O2/c1-21-20(24)9-16-12-22(14-17-5-4-6-23(17)13-16)11-15-7-18(25-2)10-19(8-15)26-3;3-2(4,5)1(6)7/h4-8,10,16H,9,11-14H2,1-3H3,(H,21,24);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 471.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155866468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).