7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine

C21H22N2O3 — CID 74539632

IUPAC7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc2cncc(Cc3ccc4c(c3)OCCN4C)c2cc1OC
InChIInChI=1S/C21H22N2O3/c1-23-6-7-26-19-9-14(4-5-18(19)23)8-15-12-22-13-16-10-20(24-2)21(25-3)11-17(15)16/h4-5,9-13H,6-8H2,1-3H3
InChIKeyDMGMGJAFZOEXQW-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.67
Rot. Bonds4

About 7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine

7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 74539632) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID74539632
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc2cncc(Cc3ccc4c(c3)OCCN4C)c2cc1OC
InChIInChI=1S/C21H22N2O3/c1-23-6-7-26-19-9-14(4-5-18(19)23)8-15-12-22-13-16-10-20(24-2)21(25-3)11-17(15)16/h4-5,9-13H,6-8H2,1-3H3
InChIKeyDMGMGJAFZOEXQW-UHFFFAOYSA-N
XLogP3.67
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 74539632) is 7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine is COc1cc2cncc(Cc3ccc4c(c3)OCCN4C)c2cc1OC.
What is the InChIKey of 7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is DMGMGJAFZOEXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-23-6-7-26-19-9-14(4-5-18(19)23)8-15-12-22-13-16-10-20(24-2)21(25-3)11-17(15)16/h4-5,9-13H,6-8H2,1-3H3.
What are the key properties of 7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 350.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 74539632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).