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

C19H24F4N2O2 — CID 126600929

IUPAC1-[(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
SMILESO=C(CCc1ccc(OCC(F)(F)F)cc1F)N1CC[C@@H]2CNC[C@@H]2CC1
InChIInChI=1S/C19H24F4N2O2/c20-17-9-16(27-12-19(21,22)23)3-1-13(17)2-4-18(26)25-7-5-14-10-24-11-15(14)6-8-25/h1,3,9,14-15,24H,2,4-8,10-12H2/t14-,15+
InChIKeyIWHAFMNTUJNSMG-GASCZTMLSA-N
MW388.41 g/mol
LogP3.16
Rot. Bonds5

About 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

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 (PubChem CID 126600929) has the molecular formula C19H24F4N2O2 and a molecular weight of 388.41 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]-3-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(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
PubChem CID126600929
Molecular FormulaC19H24F4N2O2
Molecular Weight388.41 g/mol
Exact Mass388.18
IUPAC Name1-[(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
SMILESO=C(CCc1ccc(OCC(F)(F)F)cc1F)N1CC[C@@H]2CNC[C@@H]2CC1
InChIInChI=1S/C19H24F4N2O2/c20-17-9-16(27-12-19(21,22)23)3-1-13(17)2-4-18(26)25-7-5-14-10-24-11-15(14)6-8-25/h1,3,9,14-15,24H,2,4-8,10-12H2/t14-,15+
InChIKeyIWHAFMNTUJNSMG-GASCZTMLSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 155925880
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
CID 120659217
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858
2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-piperidin-1-ylethanone
CID 123430480
(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
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;dihydrochloride
CID 118599221
4-[2-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 123361103
4-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]piperidine;hydrochloride
CID 134691211
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401203
1-(4-aminopiperidin-1-yl)-3-(2,5-difluorophenyl)propan-1-one
CID 119375776
(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

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]-3-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one?
The IUPAC name of 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) is 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.
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]-3-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one?
The canonical SMILES for 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 is O=C(CCc1ccc(OCC(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]-3-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one?
The InChIKey is IWHAFMNTUJNSMG-GASCZTMLSA-N. The full InChI is InChI=1S/C19H24F4N2O2/c20-17-9-16(27-12-19(21,22)23)3-1-13(17)2-4-18(26)25-7-5-14-10-24-11-15(14)6-8-25/h1,3,9,14-15,24H,2,4-8,10-12H2/t14-,15+.
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]-3-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one?
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 has a molecular weight of 388.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one is sourced from PubChem (CID 126600929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).