[5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C21H19Cl2N3O2 — CID 158743436

IUPAC[5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1Cc2cc(Cl)c(Cl)c(-c3ccnc4c3C=CC4)c2O1)N1CCNCC1
InChIInChI=1S/C21H19Cl2N3O2/c22-15-10-12-11-17(21(27)26-8-6-24-7-9-26)28-20(12)18(19(15)23)14-4-5-25-16-3-1-2-13(14)16/h1-2,4-5,10,17,24H,3,6-9,11H2
InChIKeyIMOYVEPSKFJFCB-UHFFFAOYSA-N
MW416.31 g/mol
LogP3.36
Rot. Bonds2

About [5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

[5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 158743436) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is [5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
PubChem CID158743436
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name[5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1Cc2cc(Cl)c(Cl)c(-c3ccnc4c3C=CC4)c2O1)N1CCNCC1
InChIInChI=1S/C21H19Cl2N3O2/c22-15-10-12-11-17(21(27)26-8-6-24-7-9-26)28-20(12)18(19(15)23)14-4-5-25-16-3-1-2-13(14)16/h1-2,4-5,10,17,24H,3,6-9,11H2
InChIKeyIMOYVEPSKFJFCB-UHFFFAOYSA-N
XLogP3.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 159343672
[5-chloro-7-[6-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 157070011
[5-chloro-7-(1,6-naphthyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 161073272
[(2R)-5-chloro-7-[6-(1-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 160787424
[5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 166789281
[5-chloro-7-[6-(2-hydroxypropyl)-7H-cyclopenta[b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 157143612
1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione
CID 146026043
[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 159091950
[(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 157332850
[(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 159894434
[(2R)-7-(2-anilino-4-pyridinyl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 160791416
[(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 166554681

Frequently Asked Questions

What is the IUPAC name of [5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 158743436) is [5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is O=C(C1Cc2cc(Cl)c(Cl)c(-c3ccnc4c3C=CC4)c2O1)N1CCNCC1.
What is the InChIKey of [5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The InChIKey is IMOYVEPSKFJFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c22-15-10-12-11-17(21(27)26-8-6-24-7-9-26)28-20(12)18(19(15)23)14-4-5-25-16-3-1-2-13(14)16/h1-2,4-5,10,17,24H,3,6-9,11H2.
What are the key properties of [5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
[5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 416.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 158743436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).