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

C17H22N2O2 — CID 24759792

IUPAC(4aR,11bR)-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-/m1/s1
InChIKeyFTCVLHZRRJVLPD-HZPDHXFCSA-N
MW286.38 g/mol
LogP2.03
Rot. Bonds2

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

(4aR,11bR)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one (PubChem CID 24759792) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (4aR,11bR)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one.

Molecular Properties

Compound Name(4aR,11bR)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one
PubChem CID24759792
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(4aR,11bR)-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-/m1/s1
InChIKeyFTCVLHZRRJVLPD-HZPDHXFCSA-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

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Frequently Asked Questions

What is the IUPAC name of (4aR,11bR)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one?
The IUPAC name of (4aR,11bR)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one (CID 24759792) is (4aR,11bR)-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 (4aR,11bR)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one?
The canonical SMILES for (4aR,11bR)-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 (4aR,11bR)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one?
The InChIKey is FTCVLHZRRJVLPD-HZPDHXFCSA-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-/m1/s1.
What are the key properties of (4aR,11bR)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one?
(4aR,11bR)-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 (4aR,11bR)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one is sourced from PubChem (CID 24759792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).