1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid

C22H28F3N3O4 — CID 155862149

IUPAC1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)N1Cc2cccn2CC(OCc2cccc(C)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.C2HF3O2/c1-3-4-10-20(24)23-12-18-9-6-11-22(18)13-19(14-23)25-15-17-8-5-7-16(2)21-17;3-2(4,5)1(6)7/h5-9,11,19H,3-4,10,12-15H2,1-2H3;(H,6,7)
InChIKeyXSYWMKBUDSOXAJ-UHFFFAOYSA-N
MW455.48 g/mol
LogP3.94
Rot. Bonds6

About 1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid

1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155862149) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155862149
Molecular FormulaC22H28F3N3O4
Molecular Weight455.48 g/mol
Exact Mass455.20
IUPAC Name1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)N1Cc2cccn2CC(OCc2cccc(C)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.C2HF3O2/c1-3-4-10-20(24)23-12-18-9-6-11-22(18)13-19(14-23)25-15-17-8-5-7-16(2)21-17;3-2(4,5)1(6)7/h5-9,11,19H,3-4,10,12-15H2,1-2H3;(H,6,7)
InChIKeyXSYWMKBUDSOXAJ-UHFFFAOYSA-N
XLogP3.94
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid (CID 155862149) is 1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid is CCCCC(=O)N1Cc2cccn2CC(OCc2cccc(C)n2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is XSYWMKBUDSOXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.C2HF3O2/c1-3-4-10-20(24)23-12-18-9-6-11-22(18)13-19(14-23)25-15-17-8-5-7-16(2)21-17;3-2(4,5)1(6)7/h5-9,11,19H,3-4,10,12-15H2,1-2H3;(H,6,7).
What are the key properties of 1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?
1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 455.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).