7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one

C17H18F4N2O2 — CID 166281779

IUPAC7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
SMILESO=C1CCCC2CN(C(=O)C(F)c3ccc(C(F)(F)F)cc3)CC2N1
InChIInChI=1S/C17H18F4N2O2/c18-15(10-4-6-12(7-5-10)17(19,20)21)16(25)23-8-11-2-1-3-14(24)22-13(11)9-23/h4-7,11,13,15H,1-3,8-9H2,(H,22,24)
InChIKeyRSIQQRITWJFRIX-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.84
Rot. Bonds2

About 7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one

7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one (PubChem CID 166281779) has the molecular formula C17H18F4N2O2 and a molecular weight of 358.34 g/mol. Its IUPAC name is 7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one.

Molecular Properties

Compound Name7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
PubChem CID166281779
Molecular FormulaC17H18F4N2O2
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
SMILESO=C1CCCC2CN(C(=O)C(F)c3ccc(C(F)(F)F)cc3)CC2N1
InChIInChI=1S/C17H18F4N2O2/c18-15(10-4-6-12(7-5-10)17(19,20)21)16(25)23-8-11-2-1-3-14(24)22-13(11)9-23/h4-7,11,13,15H,1-3,8-9H2,(H,22,24)
InChIKeyRSIQQRITWJFRIX-UHFFFAOYSA-N
XLogP2.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one with MolForge

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Related Compounds

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2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
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1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
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[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 102679783
(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one
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N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
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(4aR,8aS)-6-[3-[4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
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1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-[3-(trifluoromethyl)phenyl]methanone
CID 102680051
(4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
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8-[4-(trifluoromethyl)phenyl]azocan-2-one
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(2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 110136470

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
The IUPAC name of 7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one (CID 166281779) is 7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one.
What is the SMILES notation for 7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
The canonical SMILES for 7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one is O=C1CCCC2CN(C(=O)C(F)c3ccc(C(F)(F)F)cc3)CC2N1.
What is the InChIKey of 7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
The InChIKey is RSIQQRITWJFRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N2O2/c18-15(10-4-6-12(7-5-10)17(19,20)21)16(25)23-8-11-2-1-3-14(24)22-13(11)9-23/h4-7,11,13,15H,1-3,8-9H2,(H,22,24).
What are the key properties of 7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one has a molecular weight of 358.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one is sourced from PubChem (CID 166281779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).