[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C22H22ClN3O2 — CID 159091950

IUPAC[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESCC1(C(=O)N2CCNCC2)Cc2cc(Cl)cc(-c3ccnc4c3C=CC4)c2O1
InChIInChI=1S/C22H22ClN3O2/c1-22(21(27)26-9-7-24-8-10-26)13-14-11-15(23)12-18(20(14)28-22)16-5-6-25-19-4-2-3-17(16)19/h2-3,5-6,11-12,24H,4,7-10,13H2,1H3
InChIKeyKCEGEMOOFOQRTI-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.10
Rot. Bonds2

About [5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone

[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 159091950) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is [5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone
PubChem CID159091950
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESCC1(C(=O)N2CCNCC2)Cc2cc(Cl)cc(-c3ccnc4c3C=CC4)c2O1
InChIInChI=1S/C22H22ClN3O2/c1-22(21(27)26-9-7-24-8-10-26)13-14-11-15(23)12-18(20(14)28-22)16-5-6-25-19-4-2-3-17(16)19/h2-3,5-6,11-12,24H,4,7-10,13H2,1H3
InChIKeyKCEGEMOOFOQRTI-UHFFFAOYSA-N
XLogP3.10
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chloro-2-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 158840347
[5,6-dichloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 158743436
[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-[6-(2-hydroxypropyl)-7H-cyclopenta[b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 157143612
3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 55808352
[(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-(1,6-naphthyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 161073272
(3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 25342854
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 159091950) is [5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone is CC1(C(=O)N2CCNCC2)Cc2cc(Cl)cc(-c3ccnc4c3C=CC4)c2O1.
What is the InChIKey of [5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The InChIKey is KCEGEMOOFOQRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-22(21(27)26-9-7-24-8-10-26)13-14-11-15(23)12-18(20(14)28-22)16-5-6-25-19-4-2-3-17(16)19/h2-3,5-6,11-12,24H,4,7-10,13H2,1H3.
What are the key properties of [5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 395.89 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2-methyl-3H-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 159091950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).