(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

C22H20N4O3 — CID 99986548

IUPAC(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc2cc(C(=O)N3CC[C@H](n4cc(-c5ccccc5)nn4)C3)oc12
InChIInChI=1S/C22H20N4O3/c1-28-19-9-5-8-16-12-20(29-21(16)19)22(27)25-11-10-17(13-25)26-14-18(23-24-26)15-6-3-2-4-7-15/h2-9,12,14,17H,10-11,13H2,1H3/t17-/m0/s1
InChIKeyYXZYRGZWXHVZCZ-KRWDZBQOSA-N
MW388.43 g/mol
LogP3.79
Rot. Bonds4

About (7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 99986548) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID99986548
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc2cc(C(=O)N3CC[C@H](n4cc(-c5ccccc5)nn4)C3)oc12
InChIInChI=1S/C22H20N4O3/c1-28-19-9-5-8-16-12-20(29-21(16)19)22(27)25-11-10-17(13-25)26-14-18(23-24-26)15-6-3-2-4-7-15/h2-9,12,14,17H,10-11,13H2,1H3/t17-/m0/s1
InChIKeyYXZYRGZWXHVZCZ-KRWDZBQOSA-N
XLogP3.79
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 99986548) is (7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is COc1cccc2cc(C(=O)N3CC[C@H](n4cc(-c5ccccc5)nn4)C3)oc12.
What is the InChIKey of (7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is YXZYRGZWXHVZCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-28-19-9-5-8-16-12-20(29-21(16)19)22(27)25-11-10-17(13-25)26-14-18(23-24-26)15-6-3-2-4-7-15/h2-9,12,14,17H,10-11,13H2,1H3/t17-/m0/s1.
What are the key properties of (7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 388.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99986548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).