1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H26N2O3 — CID 69450559

IUPAC1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCC1Nc2ccccc2OC1C(=O)CN1CCc2cccc(OC)c2C1
InChIInChI=1S/C22H26N2O3/c1-3-17-22(27-21-9-5-4-8-18(21)23-17)19(25)14-24-12-11-15-7-6-10-20(26-2)16(15)13-24/h4-10,17,22-23H,3,11-14H2,1-2H3
InChIKeyAHDASLBNEOGUNF-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.27
Rot. Bonds5

About 1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 69450559) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID69450559
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCC1Nc2ccccc2OC1C(=O)CN1CCc2cccc(OC)c2C1
InChIInChI=1S/C22H26N2O3/c1-3-17-22(27-21-9-5-4-8-18(21)23-17)19(25)14-24-12-11-15-7-6-10-20(26-2)16(15)13-24/h4-10,17,22-23H,3,11-14H2,1-2H3
InChIKeyAHDASLBNEOGUNF-UHFFFAOYSA-N
XLogP3.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 69450559) is 1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCC1Nc2ccccc2OC1C(=O)CN1CCc2cccc(OC)c2C1.
What is the InChIKey of 1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is AHDASLBNEOGUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-17-22(27-21-9-5-4-8-18(21)23-17)19(25)14-24-12-11-15-7-6-10-20(26-2)16(15)13-24/h4-10,17,22-23H,3,11-14H2,1-2H3.
What are the key properties of 1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 366.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 69450559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).