(4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one

C17H22N2O2 — CID 24805120

IUPAC(4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one
SMILESCCCN1CCO[C@H]2c3cc4c(cc3CC[C@@H]21)CNC4=O
InChIInChI=1S/C17H22N2O2/c1-2-5-19-6-7-21-16-13-9-14-12(10-18-17(14)20)8-11(13)3-4-15(16)19/h8-9,15-16H,2-7,10H2,1H3,(H,18,20)/t15-,16-/m0/s1
InChIKeyFTCVLHZRRJVLPD-HOTGVXAUSA-N
MW286.38 g/mol
LogP2.03
Rot. Bonds2

About (4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one

(4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one (PubChem CID 24805120) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one.

Molecular Properties

Compound Name(4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one
PubChem CID24805120
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one
SMILESCCCN1CCO[C@H]2c3cc4c(cc3CC[C@@H]21)CNC4=O
InChIInChI=1S/C17H22N2O2/c1-2-5-19-6-7-21-16-13-9-14-12(10-18-17(14)20)8-11(13)3-4-15(16)19/h8-9,15-16H,2-7,10H2,1H3,(H,18,20)/t15-,16-/m0/s1
InChIKeyFTCVLHZRRJVLPD-HOTGVXAUSA-N
XLogP2.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one?
The IUPAC name of (4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one (CID 24805120) is (4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one.
What is the SMILES notation for (4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one?
The canonical SMILES for (4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one is CCCN1CCO[C@H]2c3cc4c(cc3CC[C@@H]21)CNC4=O.
What is the InChIKey of (4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one?
The InChIKey is FTCVLHZRRJVLPD-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-5-19-6-7-21-16-13-9-14-12(10-18-17(14)20)8-11(13)3-4-15(16)19/h8-9,15-16H,2-7,10H2,1H3,(H,18,20)/t15-,16-/m0/s1.
What are the key properties of (4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one?
(4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one has a molecular weight of 286.38 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11bS)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one is sourced from PubChem (CID 24805120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).