(1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane

C9H16FNO — CID 176594328

IUPAC(1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane
SMILESCC(C)N1[C@@H]2COC[C@H](F)[C@H]1C2
InChIInChI=1S/C9H16FNO/c1-6(2)11-7-3-9(11)8(10)5-12-4-7/h6-9H,3-5H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyCSRJBGIVZQFJCD-XHNCKOQMSA-N
MW173.23 g/mol
LogP1.21
Rot. Bonds1

About (1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane

(1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane (PubChem CID 176594328) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is (1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane.

Molecular Properties

Compound Name(1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane
PubChem CID176594328
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name(1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane
SMILESCC(C)N1[C@@H]2COC[C@H](F)[C@H]1C2
InChIInChI=1S/C9H16FNO/c1-6(2)11-7-3-9(11)8(10)5-12-4-7/h6-9H,3-5H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyCSRJBGIVZQFJCD-XHNCKOQMSA-N
XLogP1.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane
CID 58110399
2-fluoro-7-propan-2-yl-7-azabicyclo[2.2.1]heptane
CID 170676189
7,9-di(propan-2-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 146275691
(1S,5S)-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 98255776
6-pent-3-en-2-yl-3-oxa-6-azabicyclo[3.1.1]heptane
CID 123370583
3,5-dichloro-4-propan-2-ylmorpholine
CID 70207780
7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 139302180
(1R,2S,3R,5S)-2-fluoro-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
CID 170050723
3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
CID 147755667
2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)propan-1-amine
CID 130856942
ethane;3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
CID 166462217
(1R,2R,4S)-7-propan-2-yl-7-azabicyclo[2.2.1]heptan-2-amine
CID 164821448

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane?
The IUPAC name of (1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane (CID 176594328) is (1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane.
What is the SMILES notation for (1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane?
The canonical SMILES for (1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane is CC(C)N1[C@@H]2COC[C@H](F)[C@H]1C2.
What is the InChIKey of (1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane?
The InChIKey is CSRJBGIVZQFJCD-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H16FNO/c1-6(2)11-7-3-9(11)8(10)5-12-4-7/h6-9H,3-5H2,1-2H3/t7-,8-,9+/m0/s1.
What are the key properties of (1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane?
(1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane has a molecular weight of 173.23 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5-fluoro-7-propan-2-yl-3-oxa-7-azabicyclo[4.1.1]octane is sourced from PubChem (CID 176594328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).