(4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol

C15H21NO2 — CID 11426080

IUPAC(4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
SMILESCC[11CH2]N1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIInChI=1S/C15H21NO2/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/t14-,15-/m1/s1/i7-1
InChIKeyJCSREICEMHWFAY-HGCGQDOSSA-N
MW246.34 g/mol
LogP2.49
Rot. Bonds2

About (4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol

(4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol (PubChem CID 11426080) has the molecular formula C15H21NO2 and a molecular weight of 246.34 g/mol. Its IUPAC name is (4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol.

Molecular Properties

Compound Name(4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
PubChem CID11426080
Molecular FormulaC15H21NO2
Molecular Weight246.34 g/mol
Exact Mass246.17
IUPAC Name(4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
SMILESCC[11CH2]N1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIInChI=1S/C15H21NO2/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/t14-,15-/m1/s1/i7-1
InChIKeyJCSREICEMHWFAY-HGCGQDOSSA-N
XLogP2.49
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol?
The IUPAC name of (4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol (CID 11426080) is (4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol.
What is the SMILES notation for (4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol?
The canonical SMILES for (4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol is CC[11CH2]N1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21.
What is the InChIKey of (4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol?
The InChIKey is JCSREICEMHWFAY-HGCGQDOSSA-N. The full InChI is InChI=1S/C15H21NO2/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/t14-,15-/m1/s1/i7-1.
What are the key properties of (4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol?
(4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol has a molecular weight of 246.34 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-4-(111C)propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol is sourced from PubChem (CID 11426080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).