1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone

C17H21F3N2O — CID 178143484

IUPAC1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCC[C@@H]2[C@H]1CCCN2c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)16(23)22-11-5-4-9-14-15(22)10-6-12-21(14)13-7-2-1-3-8-13/h1-3,7-8,14-15H,4-6,9-12H2/t14-,15-/m1/s1
InChIKeyWRCXIOWMAGMPFG-HUUCEWRRSA-N
MW326.36 g/mol
LogP3.60
Rot. Bonds1

About 1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone

1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone (PubChem CID 178143484) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone
PubChem CID178143484
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCC[C@@H]2[C@H]1CCCN2c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)16(23)22-11-5-4-9-14-15(22)10-6-12-21(14)13-7-2-1-3-8-13/h1-3,7-8,14-15H,4-6,9-12H2/t14-,15-/m1/s1
InChIKeyWRCXIOWMAGMPFG-HUUCEWRRSA-N
XLogP3.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

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CID 87305684
1-[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305683
1-phenyl-2-(trifluoromethyl)piperidine
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2-cyclohexyl-1-phenylpiperidine
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CID 10618638
1-phenyl-2-(trifluoromethyl)pyrrolidine
CID 46193758
cyclopropyl-[(2R)-1-phenylpyrrolidin-2-yl]methanone
CID 173145770
2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79546344
N-(2-chlorophenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343933
1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone
CID 178143561
2,2,2-trifluoro-1-[2-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110343994
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87975279

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone (CID 178143484) is 1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone is O=C(N1CCCC[C@@H]2[C@H]1CCCN2c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is WRCXIOWMAGMPFG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21F3N2O/c18-17(19,20)16(23)22-11-5-4-9-14-15(22)10-6-12-21(14)13-7-2-1-3-8-13/h1-3,7-8,14-15H,4-6,9-12H2/t14-,15-/m1/s1.
What are the key properties of 1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone?
1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 326.36 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 178143484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).