(4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one

C18H23NO3 — CID 24805286

IUPAC(4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one
SMILESCCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCOC4=O
InChIInChI=1S/C18H23NO3/c1-2-6-19-7-9-21-17-14-11-15-13(5-8-22-18(15)20)10-12(14)3-4-16(17)19/h10-11,16-17H,2-9H2,1H3/t16-,17-/m1/s1
InChIKeyDWMRSXBZEPRVJO-IAGOWNOFSA-N
MW301.39 g/mol
LogP2.50
Rot. Bonds2

About (4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one

(4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one (PubChem CID 24805286) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one.

Molecular Properties

Compound Name(4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one
PubChem CID24805286
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one
SMILESCCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCOC4=O
InChIInChI=1S/C18H23NO3/c1-2-6-19-7-9-21-17-14-11-15-13(5-8-22-18(15)20)10-12(14)3-4-16(17)19/h10-11,16-17H,2-9H2,1H3/t16-,17-/m1/s1
InChIKeyDWMRSXBZEPRVJO-IAGOWNOFSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one?
The IUPAC name of (4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one (CID 24805286) is (4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one.
What is the SMILES notation for (4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one?
The canonical SMILES for (4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one is CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCOC4=O.
What is the InChIKey of (4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one?
The InChIKey is DWMRSXBZEPRVJO-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-6-19-7-9-21-17-14-11-15-13(5-8-22-18(15)20)10-12(14)3-4-16(17)19/h10-11,16-17H,2-9H2,1H3/t16-,17-/m1/s1.
What are the key properties of (4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one?
(4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one has a molecular weight of 301.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12bR)-4-propyl-2,3,4a,5,6,8,9,12b-octahydroisochromeno[6,7-h][1,4]benzoxazin-11-one is sourced from PubChem (CID 24805286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).