(4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one

C18H24N2O2 — CID 24805285

IUPAC(4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one
SMILESCCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCNC4=O
InChIInChI=1S/C18H24N2O2/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/h10-11,16-17H,2-9H2,1H3,(H,19,21)/t16-,17-/m1/s1
InChIKeyTUSYNOYQWBWIFT-IAGOWNOFSA-N
MW300.40 g/mol
LogP2.07
Rot. Bonds2

About (4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one

(4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one (PubChem CID 24805285) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one.

Molecular Properties

Compound Name(4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one
PubChem CID24805285
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one
SMILESCCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCNC4=O
InChIInChI=1S/C18H24N2O2/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/h10-11,16-17H,2-9H2,1H3,(H,19,21)/t16-,17-/m1/s1
InChIKeyTUSYNOYQWBWIFT-IAGOWNOFSA-N
XLogP2.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one with MolForge

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Related Compounds

CID 15389743
CID 15389743
CID 9903623
CID 9903623
CID 9925530
CID 9925530
CID 24759792
CID 24759792
CID 24805120
CID 24805120
CID 24805284
CID 24805284
CID 24805286
CID 24805286
CID 15389744
CID 15389744
CID 15389746
CID 15389746
CID 18397434
CID 18397434
CID 44591540
CID 44591540
CID 44591587
CID 44591587

Frequently Asked Questions

What is the IUPAC name of (4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one?
The IUPAC name of (4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one (CID 24805285) is (4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one.
What is the SMILES notation for (4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one?
The canonical SMILES for (4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one is CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCNC4=O.
What is the InChIKey of (4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one?
The InChIKey is TUSYNOYQWBWIFT-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H24N2O2/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/h10-11,16-17H,2-9H2,1H3,(H,19,21)/t16-,17-/m1/s1.
What are the key properties of (4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one?
(4aR,12bR)-4-propyl-3,4a,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one has a molecular weight of 300.40 g/mol, XLogP of 2.07, 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,5,6,8,9,10,12b-octahydro-2H-isoquinolino[6,7-h][1,4]benzoxazin-11-one is sourced from PubChem (CID 24805285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).