6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole

C17H13N3O2 — CID 147844868

IUPAC6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole
SMILESCOc1cncc(-c2ccc3nc(C4=NC=CC4)oc3c2)c1
InChIInChI=1S/C17H13N3O2/c1-21-13-7-12(9-18-10-13)11-4-5-14-16(8-11)22-17(20-14)15-3-2-6-19-15/h2,4-10H,3H2,1H3
InChIKeyHTRLMUBQEGBXPF-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.60
Rot. Bonds3

About 6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole

6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole (PubChem CID 147844868) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole
PubChem CID147844868
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole
SMILESCOc1cncc(-c2ccc3nc(C4=NC=CC4)oc3c2)c1
InChIInChI=1S/C17H13N3O2/c1-21-13-7-12(9-18-10-13)11-4-5-14-16(8-11)22-17(20-14)15-3-2-6-19-15/h2,4-10H,3H2,1H3
InChIKeyHTRLMUBQEGBXPF-UHFFFAOYSA-N
XLogP3.60
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole?
The IUPAC name of 6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole (CID 147844868) is 6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole is COc1cncc(-c2ccc3nc(C4=NC=CC4)oc3c2)c1.
What is the InChIKey of 6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole?
The InChIKey is HTRLMUBQEGBXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-21-13-7-12(9-18-10-13)11-4-5-14-16(8-11)22-17(20-14)15-3-2-6-19-15/h2,4-10H,3H2,1H3.
What are the key properties of 6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole?
6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole has a molecular weight of 291.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methoxy-3-pyridinyl)-2-(3H-pyrrol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 147844868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).