1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone

C16H21BrN2O — CID 82967298

IUPAC1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H21BrN2O/c1-12(20)15-10-13(17)5-6-16(15)19-9-3-8-18-7-2-4-14(18)11-19/h5-6,10,14H,2-4,7-9,11H2,1H3
InChIKeyXCEWRCSPPYYYJU-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.33
Rot. Bonds2

About 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone

1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone (PubChem CID 82967298) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
PubChem CID82967298
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H21BrN2O/c1-12(20)15-10-13(17)5-6-16(15)19-9-3-8-18-7-2-4-14(18)11-19/h5-6,10,14H,2-4,7-9,11H2,1H3
InChIKeyXCEWRCSPPYYYJU-UHFFFAOYSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluorophenyl]ethanone
CID 63150976
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939752
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79938702
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromoaniline
CID 63150572
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromobenzaldehyde
CID 63150716
1-[5-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967366
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine
CID 114889665
1-[2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 104528817
1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 114798037
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromophenyl]methanamine
CID 63150594

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone?
The IUPAC name of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone (CID 82967298) is 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone.
What is the SMILES notation for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone?
The canonical SMILES for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone is CC(=O)c1cc(Br)ccc1N1CCCN2CCCC2C1.
What is the InChIKey of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone?
The InChIKey is XCEWRCSPPYYYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-12(20)15-10-13(17)5-6-16(15)19-9-3-8-18-7-2-4-14(18)11-19/h5-6,10,14H,2-4,7-9,11H2,1H3.
What are the key properties of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone?
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone has a molecular weight of 337.26 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone is sourced from PubChem (CID 82967298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).