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

C14H18FNO2 — CID 14256358

IUPAC(4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESCCN1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21
InChIInChI=1S/C14H18FNO2/c1-2-16-6-8-18-14-11-9-10(15)3-4-13(11)17-7-5-12(14)16/h3-4,9,12,14H,2,5-8H2,1H3/t12-,14-/m1/s1
InChIKeyPMFCJPINHGFFPZ-TZMCWYRMSA-N
MW251.30 g/mol
LogP2.37
Rot. Bonds1

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

(4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine (PubChem CID 14256358) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine
PubChem CID14256358
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESCCN1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21
InChIInChI=1S/C14H18FNO2/c1-2-16-6-8-18-14-11-9-10(15)3-4-13(11)17-7-5-12(14)16/h3-4,9,12,14H,2,5-8H2,1H3/t12-,14-/m1/s1
InChIKeyPMFCJPINHGFFPZ-TZMCWYRMSA-N
XLogP2.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
The IUPAC name of (4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine (CID 14256358) is (4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
The canonical SMILES for (4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine is CCN1CCO[C@@H]2c3cc(F)ccc3OCC[C@H]21.
What is the InChIKey of (4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
The InChIKey is PMFCJPINHGFFPZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-2-16-6-8-18-14-11-9-10(15)3-4-13(11)17-7-5-12(14)16/h3-4,9,12,14H,2,5-8H2,1H3/t12-,14-/m1/s1.
What are the key properties of (4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine?
(4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine has a molecular weight of 251.30 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11bR)-4-ethyl-10-fluoro-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine is sourced from PubChem (CID 14256358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).