2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine

C18H26N2O — CID 43620468

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2c(c1)NCC(CN1CCC3CCCCC3C1)O2
InChIInChI=1S/C18H26N2O/c1-2-6-15-12-20(10-9-14(15)5-1)13-16-11-19-17-7-3-4-8-18(17)21-16/h3-4,7-8,14-16,19H,1-2,5-6,9-13H2
InChIKeyBPLUXXJDXAMDNW-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.37
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 43620468) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID43620468
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2c(c1)NCC(CN1CCC3CCCCC3C1)O2
InChIInChI=1S/C18H26N2O/c1-2-6-15-12-20(10-9-14(15)5-1)13-16-11-19-17-7-3-4-8-18(17)21-16/h3-4,7-8,14-16,19H,1-2,5-6,9-13H2
InChIKeyBPLUXXJDXAMDNW-UHFFFAOYSA-N
XLogP3.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 43620468) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine is c1ccc2c(c1)NCC(CN1CCC3CCCCC3C1)O2.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is BPLUXXJDXAMDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-6-15-12-20(10-9-14(15)5-1)13-16-11-19-17-7-3-4-8-18(17)21-16/h3-4,7-8,14-16,19H,1-2,5-6,9-13H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 286.42 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 43620468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).