6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one

C23H28N2O3 — CID 19098466

IUPAC6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H28N2O3/c1-25(12-11-16-9-10-22-20(13-16)24-23(26)15-28-22)14-17-5-3-7-19-18(17)6-4-8-21(19)27-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3,(H,24,26)
InChIKeyVHKAAQXXBCVEAF-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.62
Rot. Bonds6

About 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one

6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 19098466) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID19098466
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H28N2O3/c1-25(12-11-16-9-10-22-20(13-16)24-23(26)15-28-22)14-17-5-3-7-19-18(17)6-4-8-21(19)27-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3,(H,24,26)
InChIKeyVHKAAQXXBCVEAF-UHFFFAOYSA-N
XLogP3.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one (CID 19098466) is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one is COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VHKAAQXXBCVEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-25(12-11-16-9-10-22-20(13-16)24-23(26)15-28-22)14-17-5-3-7-19-18(17)6-4-8-21(19)27-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3,(H,24,26).
What are the key properties of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 380.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 19098466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).