[3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol

C18H16N2O3 — CID 140895669

IUPAC[3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol
SMILESOCc1ccc2c(C3=NCCc4ccccc43)onc2c1CO
InChIInChI=1S/C18H16N2O3/c21-9-12-5-6-14-16(15(12)10-22)20-23-18(14)17-13-4-2-1-3-11(13)7-8-19-17/h1-6,21-22H,7-10H2
InChIKeyHQRHNQMBJZYDNM-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.21
Rot. Bonds3

About [3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol

[3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol (PubChem CID 140895669) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol.

Molecular Properties

Compound Name[3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol
PubChem CID140895669
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol
SMILESOCc1ccc2c(C3=NCCc4ccccc43)onc2c1CO
InChIInChI=1S/C18H16N2O3/c21-9-12-5-6-14-16(15(12)10-22)20-23-18(14)17-13-4-2-1-3-11(13)7-8-19-17/h1-6,21-22H,7-10H2
InChIKeyHQRHNQMBJZYDNM-UHFFFAOYSA-N
XLogP2.21
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol?
The IUPAC name of [3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol (CID 140895669) is [3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol.
What is the SMILES notation for [3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol?
The canonical SMILES for [3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol is OCc1ccc2c(C3=NCCc4ccccc43)onc2c1CO.
What is the InChIKey of [3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol?
The InChIKey is HQRHNQMBJZYDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-9-12-5-6-14-16(15(12)10-22)20-23-18(14)17-13-4-2-1-3-11(13)7-8-19-17/h1-6,21-22H,7-10H2.
What are the key properties of [3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol?
[3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol has a molecular weight of 308.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydroisoquinolin-1-yl)-7-(hydroxymethyl)-2,1-benzoxazol-6-yl]methanol is sourced from PubChem (CID 140895669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).