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

C15H20BrFN2 — CID 49234241

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccc(Br)cc1CN1CCCN2CCCC2C1
InChIInChI=1S/C15H20BrFN2/c16-13-4-5-15(17)12(9-13)10-18-6-2-8-19-7-1-3-14(19)11-18/h4-5,9,14H,1-3,6-8,10-11H2
InChIKeySUFMFYIKZOABGE-UHFFFAOYSA-N
MW327.24 g/mol
LogP3.26
Rot. Bonds2

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

2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 49234241) has the molecular formula C15H20BrFN2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID49234241
Molecular FormulaC15H20BrFN2
Molecular Weight327.24 g/mol
Exact Mass326.08
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccc(Br)cc1CN1CCCN2CCCC2C1
InChIInChI=1S/C15H20BrFN2/c16-13-4-5-15(17)12(9-13)10-18-6-2-8-19-7-1-3-14(19)11-18/h4-5,9,14H,1-3,6-8,10-11H2
InChIKeySUFMFYIKZOABGE-UHFFFAOYSA-N
XLogP3.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234263
2-[(5-bromo-2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78950366
(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738071
(3R)-1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-ol
CID 78963344
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol
CID 115903877
[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371729
4-bromo-1-[(5-bromo-2-fluorophenyl)methyl]piperidine
CID 80679697
1-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959942
4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531473
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909746
4-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]morpholine
CID 172905616

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 49234241) is 2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Fc1ccc(Br)cc1CN1CCCN2CCCC2C1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is SUFMFYIKZOABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2/c16-13-4-5-15(17)12(9-13)10-18-6-2-8-19-7-1-3-14(19)11-18/h4-5,9,14H,1-3,6-8,10-11H2.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 327.24 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 49234241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).