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

C22H27F4N3O4 — CID 155866850

IUPAC2-[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
SMILESCOCCNC(=O)CC1CN(Cc2ccccc2F)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN3O2.C2HF3O2/c1-26-10-8-22-20(25)11-16-12-23(14-17-5-2-3-7-19(17)21)15-18-6-4-9-24(18)13-16;3-2(4,5)1(6)7/h2-7,9,16H,8,10-15H2,1H3,(H,22,25);(H,6,7)
InChIKeyYLWGFXRQOGVEHY-UHFFFAOYSA-N
MW473.47 g/mol
LogP3.05
Rot. Bonds7

About 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

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 (PubChem CID 155866850) has the molecular formula C22H27F4N3O4 and a molecular weight of 473.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155866850
Molecular FormulaC22H27F4N3O4
Molecular Weight473.47 g/mol
Exact Mass473.19
IUPAC Name2-[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
SMILESCOCCNC(=O)CC1CN(Cc2ccccc2F)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN3O2.C2HF3O2/c1-26-10-8-22-20(25)11-16-12-23(14-17-5-2-3-7-19(17)21)15-18-6-4-9-24(18)13-16;3-2(4,5)1(6)7/h2-7,9,16H,8,10-15H2,1H3,(H,22,25);(H,6,7)
InChIKeyYLWGFXRQOGVEHY-UHFFFAOYSA-N
XLogP3.05
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-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-[5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155863599
1-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 25249290
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine;hydrochloride
CID 156595577
2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
CID 155827869
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
1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56758609
3-[2-(2-fluorophenyl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 109015003
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)CC1CN(Cc2ccccc2F)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YLWGFXRQOGVEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2.C2HF3O2/c1-26-10-8-22-20(25)11-16-12-23(14-17-5-2-3-7-19(17)21)15-18-6-4-9-24(18)13-16;3-2(4,5)1(6)7/h2-7,9,16H,8,10-15H2,1H3,(H,22,25);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 473.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155866850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).