6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one

C19H19ClN2O2 — CID 66716721

IUPAC6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN3CCc4cc(Cl)ccc4C3)cc2NC1=O
InChIInChI=1S/C19H19ClN2O2/c1-12-19(23)21-17-8-13(2-5-18(17)24-12)10-22-7-6-14-9-16(20)4-3-15(14)11-22/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,21,23)
InChIKeyVHHFROLRWJLNPI-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.62
Rot. Bonds2

About 6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 66716721) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID66716721
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN3CCc4cc(Cl)ccc4C3)cc2NC1=O
InChIInChI=1S/C19H19ClN2O2/c1-12-19(23)21-17-8-13(2-5-18(17)24-12)10-22-7-6-14-9-16(20)4-3-15(14)11-22/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,21,23)
InChIKeyVHHFROLRWJLNPI-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 66716721) is 6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CN3CCc4cc(Cl)ccc4C3)cc2NC1=O.
What is the InChIKey of 6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is VHHFROLRWJLNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-12-19(23)21-17-8-13(2-5-18(17)24-12)10-22-7-6-14-9-16(20)4-3-15(14)11-22/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,21,23).
What are the key properties of 6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 342.83 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66716721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).