(5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone

C20H19ClFN3O3 — CID 154568660

IUPAC(5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CCN(c4ccc(F)cn4)C(C)C3)oc12
InChIInChI=1S/C20H19ClFN3O3/c1-12-11-24(5-6-25(12)18-4-3-15(22)10-23-18)20(26)17-8-13-7-14(21)9-16(27-2)19(13)28-17/h3-4,7-10,12H,5-6,11H2,1-2H3
InChIKeyLYVQYGGVZNFOGQ-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.98
Rot. Bonds3

About (5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone

(5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone (PubChem CID 154568660) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is (5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone
PubChem CID154568660
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name(5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CCN(c4ccc(F)cn4)C(C)C3)oc12
InChIInChI=1S/C20H19ClFN3O3/c1-12-11-24(5-6-25(12)18-4-3-15(22)10-23-18)20(26)17-8-13-7-14(21)9-16(27-2)19(13)28-17/h3-4,7-10,12H,5-6,11H2,1-2H3
InChIKeyLYVQYGGVZNFOGQ-UHFFFAOYSA-N
XLogP3.98
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]ethanone
CID 146045286
[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
CID 146041511
3-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazine-1-carbonyl]-1-(2-methoxyphenyl)-4-methylpyridin-2-one
CID 172671190
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
CID 95718446
[(1R,6S)-7-[(2-amino-3-pyridinyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
CID 138806421
5-chloro-7-methoxy-1-benzofuran-2-carboxylic acid
CID 2060035
[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 146043710
[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
CID 157014808
2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598536
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 91796021
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 90594882
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164777

Frequently Asked Questions

What is the IUPAC name of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone (CID 154568660) is (5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone is COc1cc(Cl)cc2cc(C(=O)N3CCN(c4ccc(F)cn4)C(C)C3)oc12.
What is the InChIKey of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone?
The InChIKey is LYVQYGGVZNFOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-12-11-24(5-6-25(12)18-4-3-15(22)10-23-18)20(26)17-8-13-7-14(21)9-16(27-2)19(13)28-17/h3-4,7-10,12H,5-6,11H2,1-2H3.
What are the key properties of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone?
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone has a molecular weight of 403.84 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 154568660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).