[(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone

C22H26FN3O — CID 95795699

IUPAC[(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@@H]2CCCCN(CCc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C22H26FN3O/c23-19-9-7-17(8-10-19)11-14-25-13-4-2-5-18-15-26(16-21(18)25)22(27)20-6-1-3-12-24-20/h1,3,6-10,12,18,21H,2,4-5,11,13-16H2/t18-,21+/m0/s1
InChIKeyPZBLJRJCBZNYMF-GHTZIAJQSA-N
MW367.47 g/mol
LogP3.39
Rot. Bonds4

About [(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone

[(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone (PubChem CID 95795699) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is [(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone
PubChem CID95795699
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name[(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@@H]2CCCCN(CCc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C22H26FN3O/c23-19-9-7-17(8-10-19)11-14-25-13-4-2-5-18-15-26(16-21(18)25)22(27)20-6-1-3-12-24-20/h1,3,6-10,12,18,21H,2,4-5,11,13-16H2/t18-,21+/m0/s1
InChIKeyPZBLJRJCBZNYMF-GHTZIAJQSA-N
XLogP3.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone
CID 95858360
1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone
CID 95795639
[3-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110264021
(3,5-dimethylpiperazin-1-yl)-pyridin-2-ylmethanone;dihydrochloride
CID 119564691
(2S)-N-methyl-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)piperazine-2-carboxamide
CID 124984883
[(4aR,7aR)-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
CID 97377284
[3-(fluoromethyl)azetidin-1-yl]-pyridin-2-ylmethanone
CID 121184939
[3-(bromomethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 80660201
methyl 2-[(5aS,8aS)-7-benzoyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]acetate
CID 92610582
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 24790572
[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone
CID 69113796
2-[(2R)-1-[2-(3,5-difluorophenyl)ethyl]piperidin-2-yl]pyridine
CID 29084179

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone (CID 95795699) is [(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1C[C@@H]2CCCCN(CCc3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of [(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone?
The InChIKey is PZBLJRJCBZNYMF-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H26FN3O/c23-19-9-7-17(8-10-19)11-14-25-13-4-2-5-18-15-26(16-21(18)25)22(27)20-6-1-3-12-24-20/h1,3,6-10,12,18,21H,2,4-5,11,13-16H2/t18-,21+/m0/s1.
What are the key properties of [(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone?
[(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone has a molecular weight of 367.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-1-[2-(4-fluorophenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 95795699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).