2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid

C19H28F3N3O4 — CID 155829360

IUPAC2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C1CN(C2CCCC2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-22-10-8-18-17(21)14-11-19-9-4-7-16(19)13-20(12-14)15-5-2-3-6-15;3-2(4,5)1(6)7/h4,7,9,14-15H,2-3,5-6,8,10-13H2,1H3,(H,18,21);(H,6,7)
InChIKeyQZRLMHSPBOXRBD-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.26
Rot. Bonds5

About 2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid

2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155829360) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155829360
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C1CN(C2CCCC2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-22-10-8-18-17(21)14-11-19-9-4-7-16(19)13-20(12-14)15-5-2-3-6-15;3-2(4,5)1(6)7/h4,7,9,14-15H,2-3,5-6,8,10-13H2,1H3,(H,18,21);(H,6,7)
InChIKeyQZRLMHSPBOXRBD-UHFFFAOYSA-N
XLogP2.26
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
5-cyclobutyl-7-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155826068
2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155850746
N-(2-methoxyethyl)-1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56868672
(3R)-N-(2-methoxyethyl)-1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95548945
(3S)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95188241
1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56758609
1-N-cyclopentyl-6-N-(2-methoxyethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,6-dicarboxamide
CID 155872435
(3R)-1-[1-[(2-ethylphenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95218762
(3S)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95527920
2-[[(4S)-2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide
CID 124811584
2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844667

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)C1CN(C2CCCC2)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QZRLMHSPBOXRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.C2HF3O2/c1-22-10-8-18-17(21)14-11-19-9-4-7-16(19)13-20(12-14)15-5-2-3-6-15;3-2(4,5)1(6)7/h4,7,9,14-15H,2-3,5-6,8,10-13H2,1H3,(H,18,21);(H,6,7).
What are the key properties of 2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 419.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).