(4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one

C18H22N2O2 — CID 24805284

IUPAC(4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one
SMILESCCCN1CCO[C@@H]2c3cc4c(=O)[nH]ccc4cc3CC[C@H]21
InChIInChI=1S/C18H22N2O2/c1-2-7-20-8-9-22-17-14-11-15-13(5-6-19-18(15)21)10-12(14)3-4-16(17)20/h5-6,10-11,16-17H,2-4,7-9H2,1H3,(H,19,21)/t16-,17-/m1/s1
InChIKeyBHWFWVGETJBMKF-IAGOWNOFSA-N
MW298.39 g/mol
LogP2.63
Rot. Bonds2

About (4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one

(4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one (PubChem CID 24805284) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one.

Molecular Properties

Compound Name(4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one
PubChem CID24805284
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one
SMILESCCCN1CCO[C@@H]2c3cc4c(=O)[nH]ccc4cc3CC[C@H]21
InChIInChI=1S/C18H22N2O2/c1-2-7-20-8-9-22-17-14-11-15-13(5-6-19-18(15)21)10-12(14)3-4-16(17)20/h5-6,10-11,16-17H,2-4,7-9H2,1H3,(H,19,21)/t16-,17-/m1/s1
InChIKeyBHWFWVGETJBMKF-IAGOWNOFSA-N
XLogP2.63
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one?
The IUPAC name of (4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one (CID 24805284) is (4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one.
What is the SMILES notation for (4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one?
The canonical SMILES for (4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one is CCCN1CCO[C@@H]2c3cc4c(=O)[nH]ccc4cc3CC[C@H]21.
What is the InChIKey of (4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one?
The InChIKey is BHWFWVGETJBMKF-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-7-20-8-9-22-17-14-11-15-13(5-6-19-18(15)21)10-12(14)3-4-16(17)20/h5-6,10-11,16-17H,2-4,7-9H2,1H3,(H,19,21)/t16-,17-/m1/s1.
What are the key properties of (4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one?
(4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one has a molecular weight of 298.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12bR)-4-propyl-3,4a,5,6,10,12b-hexahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one is sourced from PubChem (CID 24805284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).