2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C16H23FN2 — CID 78986500

IUPAC2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(c1cccc(F)c1)N1CCCN2CCCC2C1
InChIInChI=1S/C16H23FN2/c1-13(14-5-2-6-15(17)11-14)19-10-4-9-18-8-3-7-16(18)12-19/h2,5-6,11,13,16H,3-4,7-10,12H2,1H3
InChIKeyJCNYMJBSLQSPMU-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.06
Rot. Bonds2

About 2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 78986500) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID78986500
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(c1cccc(F)c1)N1CCCN2CCCC2C1
InChIInChI=1S/C16H23FN2/c1-13(14-5-2-6-15(17)11-14)19-10-4-9-18-8-3-7-16(18)12-19/h2,5-6,11,13,16H,3-4,7-10,12H2,1H3
InChIKeyJCNYMJBSLQSPMU-UHFFFAOYSA-N
XLogP3.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-chlorophenyl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940142
2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986474
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine
CID 63151563
2-[1-[1-(3-fluorophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728173
N-[[1-[1-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 62512457
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
3-(4-fluorophenyl)-5-[(3R)-1-[(1R)-1-(3-fluorophenyl)ethyl]piperidin-3-yl]-1,2,4-oxadiazole
CID 98787086
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 79933339
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine
CID 63150024
N-[[1-[1-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512455
1-[(1S)-1-(3-fluorophenyl)ethyl]piperazine
CID 51615755
acetylene;1-fluoro-3-methylbenzene;2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 144622037

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 78986500) is 2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CC(c1cccc(F)c1)N1CCCN2CCCC2C1.
What is the InChIKey of 2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is JCNYMJBSLQSPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2/c1-13(14-5-2-6-15(17)11-14)19-10-4-9-18-8-3-7-16(18)12-19/h2,5-6,11,13,16H,3-4,7-10,12H2,1H3.
What are the key properties of 2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 262.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 78986500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).