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

C16H23FN2 — CID 78986474

IUPAC2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(c1ccccc1F)N1CCCN2CCCC2C1
InChIInChI=1S/C16H23FN2/c1-13(15-7-2-3-8-16(15)17)19-11-5-10-18-9-4-6-14(18)12-19/h2-3,7-8,13-14H,4-6,9-12H2,1H3
InChIKeyPQMPLQRUDQJNKV-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.06
Rot. Bonds2

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

2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 78986474) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID78986474
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(c1ccccc1F)N1CCCN2CCCC2C1
InChIInChI=1S/C16H23FN2/c1-13(15-7-2-3-8-16(15)17)19-11-5-10-18-9-4-6-14(18)12-19/h2-3,7-8,13-14H,4-6,9-12H2,1H3
InChIKeyPQMPLQRUDQJNKV-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

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-fluorophenyl)propan-2-amine
CID 79916473
4-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-3-fluorophenol
CID 107721149
2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986500
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
1-[1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066425
1-(2-fluorophenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanol
CID 110898564
1-[1-(2-fluorophenyl)ethyl]-3-methylpiperazine;hydrochloride
CID 119924252
1-[1-(2-fluorophenyl)ethyl]-3-methylpiperidin-4-one
CID 54975170
N-(2-aminoethyl)-1-[1-(2-fluorophenyl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119916645
1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 3818846
3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 64943840
(1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol
CID 78941146

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 78986474) is 2-[1-(2-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-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CC(c1ccccc1F)N1CCCN2CCCC2C1.
What is the InChIKey of 2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is PQMPLQRUDQJNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2/c1-13(15-7-2-3-8-16(15)17)19-11-5-10-18-9-4-6-14(18)12-19/h2-3,7-8,13-14H,4-6,9-12H2,1H3.
What are the key properties of 2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[1-(2-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-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 78986474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).