(4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride

C15H22ClNO2 — CID 46782458

IUPAC(4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])N1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIInChI=1S/C15H21NO2.ClH/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16;/h3,5,10,14-15,17H,2,4,6-9H2,1H3;1H/t14-,15-;/m1./s1/i1D3,2D2,7D2;
InChIKeyNNEACMQMRLNNIL-OMARECDHSA-N
MW290.84 g/mol
LogP2.91
Rot. Bonds3

About (4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride

(4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride (PubChem CID 46782458) has the molecular formula C15H22ClNO2 and a molecular weight of 290.84 g/mol. Its IUPAC name is (4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride.

Molecular Properties

Compound Name(4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride
PubChem CID46782458
Molecular FormulaC15H22ClNO2
Molecular Weight290.84 g/mol
Exact Mass290.18
IUPAC Name(4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])N1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIInChI=1S/C15H21NO2.ClH/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16;/h3,5,10,14-15,17H,2,4,6-9H2,1H3;1H/t14-,15-;/m1./s1/i1D3,2D2,7D2;
InChIKeyNNEACMQMRLNNIL-OMARECDHSA-N
XLogP2.91
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride?
The IUPAC name of (4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride (CID 46782458) is (4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride.
What is the SMILES notation for (4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride?
The canonical SMILES for (4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride is Cl.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])N1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21.
What is the InChIKey of (4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride?
The InChIKey is NNEACMQMRLNNIL-OMARECDHSA-N. The full InChI is InChI=1S/C15H21NO2.ClH/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16;/h3,5,10,14-15,17H,2,4,6-9H2,1H3;1H/t14-,15-;/m1./s1/i1D3,2D2,7D2;.
What are the key properties of (4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride?
(4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride has a molecular weight of 290.84 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride is sourced from PubChem (CID 46782458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).