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

C15H18FNO3 — CID 14256316

IUPAC(4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C(=O)CO[C@@H]2c3cc(F)ccc3OCC[C@H]21
InChIInChI=1S/C15H18FNO3/c1-9(2)17-12-5-6-19-13-4-3-10(16)7-11(13)15(12)20-8-14(17)18/h3-4,7,9,12,15H,5-6,8H2,1-2H3/t12-,15-/m1/s1
InChIKeyNDFOATRYADVLTI-IUODEOHRSA-N
MW279.31 g/mol
LogP2.29
Rot. Bonds1

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

(4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one (PubChem CID 14256316) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one
PubChem CID14256316
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C(=O)CO[C@@H]2c3cc(F)ccc3OCC[C@H]21
InChIInChI=1S/C15H18FNO3/c1-9(2)17-12-5-6-19-13-4-3-10(16)7-11(13)15(12)20-8-14(17)18/h3-4,7,9,12,15H,5-6,8H2,1-2H3/t12-,15-/m1/s1
InChIKeyNDFOATRYADVLTI-IUODEOHRSA-N
XLogP2.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one (CID 14256316) is (4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one is CC(C)N1C(=O)CO[C@@H]2c3cc(F)ccc3OCC[C@H]21.
What is the InChIKey of (4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one?
The InChIKey is NDFOATRYADVLTI-IUODEOHRSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9(2)17-12-5-6-19-13-4-3-10(16)7-11(13)15(12)20-8-14(17)18/h3-4,7,9,12,15H,5-6,8H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one?
(4aR,11bR)-10-fluoro-4-propan-2-yl-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one has a molecular weight of 279.31 g/mol, XLogP of 2.29, 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-4a,5,6,11b-tetrahydro-[1]benzoxepino[5,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 14256316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).