6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine

C13H19BrN4 — CID 79535543

IUPAC6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine
SMILESNc1cnc(N2CCCN3CCCC3C2)c(Br)c1
InChIInChI=1S/C13H19BrN4/c14-12-7-10(15)8-16-13(12)18-6-2-5-17-4-1-3-11(17)9-18/h7-8,11H,1-6,9,15H2
InChIKeyDOPDZXUWDKBSBU-UHFFFAOYSA-N
MW311.23 g/mol
LogP2.10
Rot. Bonds1

About 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine

6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine (PubChem CID 79535543) has the molecular formula C13H19BrN4 and a molecular weight of 311.23 g/mol. Its IUPAC name is 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine.

Molecular Properties

Compound Name6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine
PubChem CID79535543
Molecular FormulaC13H19BrN4
Molecular Weight311.23 g/mol
Exact Mass310.08
IUPAC Name6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine
SMILESNc1cnc(N2CCCN3CCCC3C2)c(Br)c1
InChIInChI=1S/C13H19BrN4/c14-12-7-10(15)8-16-13(12)18-6-2-5-17-4-1-3-11(17)9-18/h7-8,11H,1-6,9,15H2
InChIKeyDOPDZXUWDKBSBU-UHFFFAOYSA-N
XLogP2.10
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylpyridin-3-amine
CID 63151098
5-bromo-6-(3-ethoxypiperidin-1-yl)pyridin-3-amine
CID 79532466
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromopyridin-3-amine
CID 115558883
5-bromo-6-(4-propan-2-ylazepan-1-yl)pyridin-3-amine
CID 79535102
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluoropyrimidin-2-amine
CID 80831677
5-bromo-6-(1,4-diazepan-1-yl)pyridin-3-amine
CID 82060945
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromo-N-methylpyrimidin-2-amine
CID 80854580
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromo-4-methylpyridin-3-amine
CID 104507019
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromoaniline
CID 63150572
5-methyl-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridin-3-amine
CID 79940906
2-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79954339
6-(4-cyclopentylpiperazin-1-yl)-5-methylpyridin-3-amine
CID 62475731

Frequently Asked Questions

What is the IUPAC name of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine?
The IUPAC name of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine (CID 79535543) is 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine.
What is the SMILES notation for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine?
The canonical SMILES for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine is Nc1cnc(N2CCCN3CCCC3C2)c(Br)c1.
What is the InChIKey of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine?
The InChIKey is DOPDZXUWDKBSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4/c14-12-7-10(15)8-16-13(12)18-6-2-5-17-4-1-3-11(17)9-18/h7-8,11H,1-6,9,15H2.
What are the key properties of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine?
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine has a molecular weight of 311.23 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromopyridin-3-amine is sourced from PubChem (CID 79535543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).