4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one

C20H22N2O3 — CID 76684830

IUPAC4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O3/c23-17(12-21-10-9-15-5-1-2-6-16(15)11-21)13-22-18-7-3-4-8-19(18)25-14-20(22)24/h1-8,17,23H,9-14H2
InChIKeyMKPJKVGPXKISSC-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.83
Rot. Bonds4

About 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one (PubChem CID 76684830) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one
PubChem CID76684830
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O3/c23-17(12-21-10-9-15-5-1-2-6-16(15)11-21)13-22-18-7-3-4-8-19(18)25-14-20(22)24/h1-8,17,23H,9-14H2
InChIKeyMKPJKVGPXKISSC-UHFFFAOYSA-N
XLogP1.83
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one (CID 76684830) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one?
The InChIKey is MKPJKVGPXKISSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-17(12-21-10-9-15-5-1-2-6-16(15)11-21)13-22-18-7-3-4-8-19(18)25-14-20(22)24/h1-8,17,23H,9-14H2.
What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one?
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one has a molecular weight of 338.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 76684830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).