1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C23H26N2O3 — CID 90697634

IUPAC1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cccc2c1CN(CC(=O)N1C=COC(CC3=CC=CCC3)=C1)CC2
InChIInChI=1S/C23H26N2O3/c1-27-22-9-5-8-19-10-11-24(16-21(19)22)17-23(26)25-12-13-28-20(15-25)14-18-6-3-2-4-7-18/h2-3,5-6,8-9,12-13,15H,4,7,10-11,14,16-17H2,1H3
InChIKeyHRJISUKVCHLRDE-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.89
Rot. Bonds5

About 1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 90697634) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID90697634
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cccc2c1CN(CC(=O)N1C=COC(CC3=CC=CCC3)=C1)CC2
InChIInChI=1S/C23H26N2O3/c1-27-22-9-5-8-19-10-11-24(16-21(19)22)17-23(26)25-12-13-28-20(15-25)14-18-6-3-2-4-7-18/h2-3,5-6,8-9,12-13,15H,4,7,10-11,14,16-17H2,1H3
InChIKeyHRJISUKVCHLRDE-UHFFFAOYSA-N
XLogP3.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 90697634) is 1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cccc2c1CN(CC(=O)N1C=COC(CC3=CC=CCC3)=C1)CC2.
What is the InChIKey of 1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is HRJISUKVCHLRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-27-22-9-5-8-19-10-11-24(16-21(19)22)17-23(26)25-12-13-28-20(15-25)14-18-6-3-2-4-7-18/h2-3,5-6,8-9,12-13,15H,4,7,10-11,14,16-17H2,1H3.
What are the key properties of 1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 378.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 90697634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).