2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone

C14H16BrClN2O — CID 102679300

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCCC2CNCC21
InChIInChI=1S/C14H16BrClN2O/c15-10-3-4-12(16)11(6-10)14(19)18-5-1-2-9-7-17-8-13(9)18/h3-4,6,9,13,17H,1-2,5,7-8H2
InChIKeyNJVJGOINIMFWQV-UHFFFAOYSA-N
MW343.65 g/mol
LogP2.93
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone (PubChem CID 102679300) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone
PubChem CID102679300
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCCC2CNCC21
InChIInChI=1S/C14H16BrClN2O/c15-10-3-4-12(16)11(6-10)14(19)18-5-1-2-9-7-17-8-13(9)18/h3-4,6,9,13,17H,1-2,5,7-8H2
InChIKeyNJVJGOINIMFWQV-UHFFFAOYSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
CID 102679214
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79539008
(2R)-1-(5-bromo-2-chlorobenzoyl)pyrrolidine-2-carboxamide
CID 93418929
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dichlorophenyl)methanone
CID 43594594
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370095
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone
CID 68600468
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 102679430
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-cyclopropylpyrrol-2-yl)methanone
CID 102679518
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
(2-chloro-5-hydroxyphenyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 106501693
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2,6-dihydroxyphenyl)methanone
CID 107690450
(5-bromo-2-methylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 65309174

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone (CID 102679300) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone is O=C(c1cc(Br)ccc1Cl)N1CCCC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone?
The InChIKey is NJVJGOINIMFWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c15-10-3-4-12(16)11(6-10)14(19)18-5-1-2-9-7-17-8-13(9)18/h3-4,6,9,13,17H,1-2,5,7-8H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone has a molecular weight of 343.65 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone is sourced from PubChem (CID 102679300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).