1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone

C17H20F4N2O3 — CID 139450410

IUPAC1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone
SMILESO=C(COc1ccc(OC(F)(F)F)cc1F)N1CC[C@@H]2CNC[C@@H]2CC1
InChIInChI=1S/C17H20F4N2O3/c18-14-7-13(26-17(19,20)21)1-2-15(14)25-10-16(24)23-5-3-11-8-22-9-12(11)4-6-23/h1-2,7,11-12,22H,3-6,8-10H2/t11-,12+
InChIKeyHXYAVKKICZNNMH-TXEJJXNPSA-N
MW376.35 g/mol
LogP2.56
Rot. Bonds4

About 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone

1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone (PubChem CID 139450410) has the molecular formula C17H20F4N2O3 and a molecular weight of 376.35 g/mol. Its IUPAC name is 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone
PubChem CID139450410
Molecular FormulaC17H20F4N2O3
Molecular Weight376.35 g/mol
Exact Mass376.14
IUPAC Name1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone
SMILESO=C(COc1ccc(OC(F)(F)F)cc1F)N1CC[C@@H]2CNC[C@@H]2CC1
InChIInChI=1S/C17H20F4N2O3/c18-14-7-13(26-17(19,20)21)1-2-15(14)25-10-16(24)23-5-3-11-8-22-9-12(11)4-6-23/h1-2,7,11-12,22H,3-6,8-10H2/t11-,12+
InChIKeyHXYAVKKICZNNMH-TXEJJXNPSA-N
XLogP2.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone with MolForge

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Related Compounds

1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one
CID 126600929
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
CID 120657748
(E)-1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 90421729
(E)-1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118556010
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270908
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
2-(2,4-difluorophenoxy)-1-morpholin-4-ylethanone
CID 17190869
2-(4-amino-2-fluorophenoxy)-1-(azepan-1-yl)ethanone
CID 43259286
1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
2-(4-chloro-2-methylphenoxy)-1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone;hydrochloride
CID 163336082
2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119637827

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone?
The IUPAC name of 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone (CID 139450410) is 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone.
What is the SMILES notation for 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone?
The canonical SMILES for 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone is O=C(COc1ccc(OC(F)(F)F)cc1F)N1CC[C@@H]2CNC[C@@H]2CC1.
What is the InChIKey of 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone?
The InChIKey is HXYAVKKICZNNMH-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H20F4N2O3/c18-14-7-13(26-17(19,20)21)1-2-15(14)25-10-16(24)23-5-3-11-8-22-9-12(11)4-6-23/h1-2,7,11-12,22H,3-6,8-10H2/t11-,12+.
What are the key properties of 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone?
1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone has a molecular weight of 376.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone is sourced from PubChem (CID 139450410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).