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

C13H16FNO2 — CID 14256338

IUPAC(4aR,11bR)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESCN1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21
InChIInChI=1S/C13H16FNO2/c1-15-5-7-17-13-10-8-9(14)2-3-12(10)16-6-4-11(13)15/h2-3,8,11,13H,4-7H2,1H3/t11-,13-/m1/s1
InChIKeySFXHQKXWTCHOCR-DGCLKSJQSA-N
MW237.27 g/mol
LogP1.98
Rot. Bonds

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

(4aR,11bR)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine (PubChem CID 14256338) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (4aR,11bR)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,11bR)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine
PubChem CID14256338
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(4aR,11bR)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESCN1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21
InChIInChI=1S/C13H16FNO2/c1-15-5-7-17-13-10-8-9(14)2-3-12(10)16-6-4-11(13)15/h2-3,8,11,13H,4-7H2,1H3/t11-,13-/m1/s1
InChIKeySFXHQKXWTCHOCR-DGCLKSJQSA-N
XLogP1.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,11bR)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
The IUPAC name of (4aR,11bR)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine (CID 14256338) is (4aR,11bR)-10-fluoro-4-methyl-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-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
The canonical SMILES for (4aR,11bR)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine is CN1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21.
What is the InChIKey of (4aR,11bR)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
The InChIKey is SFXHQKXWTCHOCR-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-15-5-7-17-13-10-8-9(14)2-3-12(10)16-6-4-11(13)15/h2-3,8,11,13H,4-7H2,1H3/t11-,13-/m1/s1.
What are the key properties of (4aR,11bR)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
(4aR,11bR)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine has a molecular weight of 237.27 g/mol, XLogP of 1.98, 0 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-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine is sourced from PubChem (CID 14256338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).