(1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol

C11H13FN2O2 — CID 110157289

IUPAC(1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol
SMILESN[C@@H]1C[C@H]2Oc3cc(F)ccc3N[C@H]2[C@@H]1O
InChIInChI=1S/C11H13FN2O2/c12-5-1-2-7-8(3-5)16-9-4-6(13)11(15)10(9)14-7/h1-3,6,9-11,14-15H,4,13H2/t6-,9-,10-,11-/m1/s1
InChIKeyHJTPUGQDTBWTNN-FOBYXSAKSA-N
MW224.23 g/mol
LogP0.46
Rot. Bonds

About (1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol

(1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol (PubChem CID 110157289) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is (1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol.

Molecular Properties

Compound Name(1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol
PubChem CID110157289
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Name(1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol
SMILESN[C@@H]1C[C@H]2Oc3cc(F)ccc3N[C@H]2[C@@H]1O
InChIInChI=1S/C11H13FN2O2/c12-5-1-2-7-8(3-5)16-9-4-6(13)11(15)10(9)14-7/h1-3,6,9-11,14-15H,4,13H2/t6-,9-,10-,11-/m1/s1
InChIKeyHJTPUGQDTBWTNN-FOBYXSAKSA-N
XLogP0.46
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol with MolForge

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Related Compounds

7-fluoro-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 84620880
6-fluoro-2-phenyl-2,3-dihydro-1,3-benzoxazole
CID 146504695
2-cyclopentyl-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 114715832
5-fluoro-2,3-dihydro-1,3-benzoxazol-2-amine
CID 164602655
(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol
CID 68554157
2-amino-2,3-dihydro-1,3-benzoxazol-6-ol
CID 135257276
(4S)-7-fluoro-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104951928
(4R)-7-fluoro-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104947805
8-fluoro-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 84620876
7-fluoro-2-(oxolan-3-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114715803
2-fluoro-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine
CID 115825695
7-fluoro-2-(5-methyloxolan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 114710240

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol?
The IUPAC name of (1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol (CID 110157289) is (1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol.
What is the SMILES notation for (1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol?
The canonical SMILES for (1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol is N[C@@H]1C[C@H]2Oc3cc(F)ccc3N[C@H]2[C@@H]1O.
What is the InChIKey of (1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol?
The InChIKey is HJTPUGQDTBWTNN-FOBYXSAKSA-N. The full InChI is InChI=1S/C11H13FN2O2/c12-5-1-2-7-8(3-5)16-9-4-6(13)11(15)10(9)14-7/h1-3,6,9-11,14-15H,4,13H2/t6-,9-,10-,11-/m1/s1.
What are the key properties of (1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol?
(1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol has a molecular weight of 224.23 g/mol, XLogP of 0.46, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aR,9aS)-2-amino-6-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b][1,4]benzoxazin-1-ol is sourced from PubChem (CID 110157289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).