2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one

C15H18F3N3O2 — CID 90227180

IUPAC2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one
SMILESCN1CCCN2C(=O)C(Oc3ccc(C(F)(F)F)cn3)CC2C1
InChIInChI=1S/C15H18F3N3O2/c1-20-5-2-6-21-11(9-20)7-12(14(21)22)23-13-4-3-10(8-19-13)15(16,17)18/h3-4,8,11-12H,2,5-7,9H2,1H3
InChIKeyIFPJEGWHKUKRSA-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.78
Rot. Bonds2

About 2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one

2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one (PubChem CID 90227180) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one
PubChem CID90227180
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one
SMILESCN1CCCN2C(=O)C(Oc3ccc(C(F)(F)F)cn3)CC2C1
InChIInChI=1S/C15H18F3N3O2/c1-20-5-2-6-21-11(9-20)7-12(14(21)22)23-13-4-3-10(8-19-13)15(16,17)18/h3-4,8,11-12H,2,5-7,9H2,1H3
InChIKeyIFPJEGWHKUKRSA-UHFFFAOYSA-N
XLogP1.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one with MolForge

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Related Compounds

1-((2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(pyridin-2-yloxy)pyrrolidin-1-yl)ethanone
CID 44598903
1-Methyl-4-(4-{[5-(trifluoromethyl)pyridin-2-YL]oxy}piperidine-1-carbonyl)pyrrolidin-2-one
CID 71798776
US11203600, Example 34
CID 142476068
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
CID 178273393
2-Ethoxy-1-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)ethanone
CID 71798720
1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
CID 75411559
2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one
CID 75411562
2-methoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
CID 75411564
2-phenoxy-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
CID 75411565
cyclopentyl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone
CID 75411566
oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone
CID 75411569
oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one?
The IUPAC name of 2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one (CID 90227180) is 2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one.
What is the SMILES notation for 2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one?
The canonical SMILES for 2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one is CN1CCCN2C(=O)C(Oc3ccc(C(F)(F)F)cn3)CC2C1.
What is the InChIKey of 2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one?
The InChIKey is IFPJEGWHKUKRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-20-5-2-6-21-11(9-20)7-12(14(21)22)23-13-4-3-10(8-19-13)15(16,17)18/h3-4,8,11-12H,2,5-7,9H2,1H3.
What are the key properties of 2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one?
2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one has a molecular weight of 329.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one is sourced from PubChem (CID 90227180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).