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

C12H14FNO2 — CID 14256326

IUPAC(4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESFc1ccc2c(c1)[C@H]1OCCN[C@@H]1CCO2
InChIInChI=1S/C12H14FNO2/c13-8-1-2-11-9(7-8)12-10(3-5-15-11)14-4-6-16-12/h1-2,7,10,12,14H,3-6H2/t10-,12-/m1/s1
InChIKeyGZSAVBUQVNECTL-ZYHUDNBSSA-N
MW223.25 g/mol
LogP1.64
Rot. Bonds

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

(4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine (PubChem CID 14256326) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine
PubChem CID14256326
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESFc1ccc2c(c1)[C@H]1OCCN[C@@H]1CCO2
InChIInChI=1S/C12H14FNO2/c13-8-1-2-11-9(7-8)12-10(3-5-15-11)14-4-6-16-12/h1-2,7,10,12,14H,3-6H2/t10-,12-/m1/s1
InChIKeyGZSAVBUQVNECTL-ZYHUDNBSSA-N
XLogP1.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
The IUPAC name of (4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine (CID 14256326) is (4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
The canonical SMILES for (4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine is Fc1ccc2c(c1)[C@H]1OCCN[C@@H]1CCO2.
What is the InChIKey of (4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
The InChIKey is GZSAVBUQVNECTL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-8-1-2-11-9(7-8)12-10(3-5-15-11)14-4-6-16-12/h1-2,7,10,12,14H,3-6H2/t10-,12-/m1/s1.
What are the key properties of (4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
(4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine has a molecular weight of 223.25 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11bR)-10-fluoro-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine is sourced from PubChem (CID 14256326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).