(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine

C15H20FNO2 — CID 14256362

IUPAC(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESCC(C)N1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21
InChIInChI=1S/C15H20FNO2/c1-10(2)17-6-8-19-15-12-9-11(16)3-4-14(12)18-7-5-13(15)17/h3-4,9-10,13,15H,5-8H2,1-2H3/t13-,15-/m1/s1
InChIKeyBYQJMYFEFAPZQE-UKRRQHHQSA-N
MW265.33 g/mol
LogP2.76
Rot. Bonds1

About (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine

(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine (PubChem CID 14256362) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine
PubChem CID14256362
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESCC(C)N1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21
InChIInChI=1S/C15H20FNO2/c1-10(2)17-6-8-19-15-12-9-11(16)3-4-14(12)18-7-5-13(15)17/h3-4,9-10,13,15H,5-8H2,1-2H3/t13-,15-/m1/s1
InChIKeyBYQJMYFEFAPZQE-UKRRQHHQSA-N
XLogP2.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
The IUPAC name of (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine (CID 14256362) is (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
The canonical SMILES for (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine is CC(C)N1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21.
What is the InChIKey of (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
The InChIKey is BYQJMYFEFAPZQE-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-10(2)17-6-8-19-15-12-9-11(16)3-4-14(12)18-7-5-13(15)17/h3-4,9-10,13,15H,5-8H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine has a molecular weight of 265.33 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine is sourced from PubChem (CID 14256362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).