6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C23H23F3N4O4 — CID 155824511

IUPAC6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(OC2CN(C(=O)C3=CCCCC3)Cc3cccn3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O2.C2HF3O2/c22-11-16-8-9-20(23-12-16)27-19-14-24-10-4-7-18(24)13-25(15-19)21(26)17-5-2-1-3-6-17;3-2(4,5)1(6)7/h4-5,7-10,12,19H,1-3,6,13-15H2;(H,6,7)
InChIKeyZFWUKDSOVBKFMO-UHFFFAOYSA-N
MW476.46 g/mol
LogP3.68
Rot. Bonds3

About 6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155824511) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID155824511
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(OC2CN(C(=O)C3=CCCCC3)Cc3cccn3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O2.C2HF3O2/c22-11-16-8-9-20(23-12-16)27-19-14-24-10-4-7-18(24)13-25(15-19)21(26)17-5-2-1-3-6-17;3-2(4,5)1(6)7/h4-5,7-10,12,19H,1-3,6,13-15H2;(H,6,7)
InChIKeyZFWUKDSOVBKFMO-UHFFFAOYSA-N
XLogP3.68
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 155824511) is 6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(OC2CN(C(=O)C3=CCCCC3)Cc3cccn3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ZFWUKDSOVBKFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2.C2HF3O2/c22-11-16-8-9-20(23-12-16)27-19-14-24-10-4-7-18(24)13-25(15-19)21(26)17-5-2-1-3-6-17;3-2(4,5)1(6)7/h4-5,7-10,12,19H,1-3,6,13-15H2;(H,6,7).
What are the key properties of 6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 476.46 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(cyclohexene-1-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).