1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone

C14H18BrN3O — CID 113255655

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Br)c1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H18BrN3O/c15-13-9-11(4-5-16-13)14(19)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2
InChIKeySQPULOQYOJUZRW-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.15
Rot. Bonds1

About 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone (PubChem CID 113255655) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
PubChem CID113255655
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Br)c1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H18BrN3O/c15-13-9-11(4-5-16-13)14(19)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2
InChIKeySQPULOQYOJUZRW-UHFFFAOYSA-N
XLogP2.15
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone with MolForge

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Related Compounds

(2-bromo-4-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103754387
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-hydrazinyl-4-pyridinyl)methanone
CID 63155013
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 103752700
(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 103754999
(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115770446
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone
CID 63980337
3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone
CID 114196387
(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 103754456
(2-bromo-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103752322
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone
CID 81005040

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone (CID 113255655) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone.
What is the SMILES notation for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone is O=C(c1ccnc(Br)c1)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone?
The InChIKey is SQPULOQYOJUZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-13-9-11(4-5-16-13)14(19)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone has a molecular weight of 324.22 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone is sourced from PubChem (CID 113255655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).