(3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid

C19H21F5N4O4 — CID 155864418

IUPAC(3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2Cc3cccn3CC(C(=O)N3CC(F)(F)C3)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20F2N4O2.C2HF3O2/c1-12-5-14(20-25-12)8-21-6-13(7-22-4-2-3-15(22)9-21)16(24)23-10-17(18,19)11-23;3-2(4,5)1(6)7/h2-5,13H,6-11H2,1H3;(H,6,7)
InChIKeyPUIHFPQUAJJYGK-UHFFFAOYSA-N
MW464.39 g/mol
LogP2.53
Rot. Bonds3

About (3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid

(3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155864418) has the molecular formula C19H21F5N4O4 and a molecular weight of 464.39 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155864418
Molecular FormulaC19H21F5N4O4
Molecular Weight464.39 g/mol
Exact Mass464.15
IUPAC Name(3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2Cc3cccn3CC(C(=O)N3CC(F)(F)C3)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20F2N4O2.C2HF3O2/c1-12-5-14(20-25-12)8-21-6-13(7-22-4-2-3-15(22)9-21)16(24)23-10-17(18,19)11-23;3-2(4,5)1(6)7/h2-5,13H,6-11H2,1H3;(H,6,7)
InChIKeyPUIHFPQUAJJYGK-UHFFFAOYSA-N
XLogP2.53
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 155864418) is (3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cc(CN2Cc3cccn3CC(C(=O)N3CC(F)(F)C3)C2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is PUIHFPQUAJJYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2.C2HF3O2/c1-12-5-14(20-25-12)8-21-6-13(7-22-4-2-3-15(22)9-21)16(24)23-10-17(18,19)11-23;3-2(4,5)1(6)7/h2-5,13H,6-11H2,1H3;(H,6,7).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid?
(3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 464.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).