7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one

C23H26N2O3 — CID 67826462

IUPAC7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one
SMILESCOc1cccc2c1CCCC2CCNCCc1ccc2cnoc(=O)c2c1
InChIInChI=1S/C23H26N2O3/c1-27-22-7-3-5-19-17(4-2-6-20(19)22)11-13-24-12-10-16-8-9-18-15-25-28-23(26)21(18)14-16/h3,5,7-9,14-15,17,24H,2,4,6,10-13H2,1H3
InChIKeyFLWUUCPRGAUOEU-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.84
Rot. Bonds7

About 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one

7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one (PubChem CID 67826462) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one.

Molecular Properties

Compound Name7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one
PubChem CID67826462
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one
SMILESCOc1cccc2c1CCCC2CCNCCc1ccc2cnoc(=O)c2c1
InChIInChI=1S/C23H26N2O3/c1-27-22-7-3-5-19-17(4-2-6-20(19)22)11-13-24-12-10-16-8-9-18-15-25-28-23(26)21(18)14-16/h3,5,7-9,14-15,17,24H,2,4,6,10-13H2,1H3
InChIKeyFLWUUCPRGAUOEU-UHFFFAOYSA-N
XLogP3.84
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one?
The IUPAC name of 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one (CID 67826462) is 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one.
What is the SMILES notation for 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one?
The canonical SMILES for 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one is COc1cccc2c1CCCC2CCNCCc1ccc2cnoc(=O)c2c1.
What is the InChIKey of 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one?
The InChIKey is FLWUUCPRGAUOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-27-22-7-3-5-19-17(4-2-6-20(19)22)11-13-24-12-10-16-8-9-18-15-25-28-23(26)21(18)14-16/h3,5,7-9,14-15,17,24H,2,4,6,10-13H2,1H3.
What are the key properties of 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one?
7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one has a molecular weight of 378.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one is sourced from PubChem (CID 67826462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).