(3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran

C16H18FNO3 — CID 132917092

IUPAC(3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran
SMILESO=[N+]([O-])c1ccc([C@H]2C[C@H]3C=C(F)CCC[C@@H]3CO2)cc1
InChIInChI=1S/C16H18FNO3/c17-14-3-1-2-12-10-21-16(9-13(12)8-14)11-4-6-15(7-5-11)18(19)20/h4-8,12-13,16H,1-3,9-10H2/t12-,13-,16-/m1/s1
InChIKeyGLNJVZZKFIBXLX-XJKCOSOUSA-N
MW291.32 g/mol
LogP4.33
Rot. Bonds2

About (3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran

(3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran (PubChem CID 132917092) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran.

Molecular Properties

Compound Name(3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran
PubChem CID132917092
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran
SMILESO=[N+]([O-])c1ccc([C@H]2C[C@H]3C=C(F)CCC[C@@H]3CO2)cc1
InChIInChI=1S/C16H18FNO3/c17-14-3-1-2-12-10-21-16(9-13(12)8-14)11-4-6-15(7-5-11)18(19)20/h4-8,12-13,16H,1-3,9-10H2/t12-,13-,16-/m1/s1
InChIKeyGLNJVZZKFIBXLX-XJKCOSOUSA-N
XLogP4.33
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran 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

(2S,4R)-4-fluoro-2-(4-nitrophenyl)oxane
CID 25058582
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one
CID 122204547
[2-(4-nitrophenyl)oxan-4-yl] carbonate
CID 67007113
[(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate
CID 24770068
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
5,5-dimethyl-2-(4-nitrophenyl)morpholine
CID 154639657
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
3-(4-nitrophenyl)spiro[3.3]heptane
CID 175862298
4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide
CID 126547415

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran?
The IUPAC name of (3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran (CID 132917092) is (3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran.
What is the SMILES notation for (3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran?
The canonical SMILES for (3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran is O=[N+]([O-])c1ccc([C@H]2C[C@H]3C=C(F)CCC[C@@H]3CO2)cc1.
What is the InChIKey of (3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran?
The InChIKey is GLNJVZZKFIBXLX-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-14-3-1-2-12-10-21-16(9-13(12)8-14)11-4-6-15(7-5-11)18(19)20/h4-8,12-13,16H,1-3,9-10H2/t12-,13-,16-/m1/s1.
What are the key properties of (3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran?
(3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran has a molecular weight of 291.32 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran is sourced from PubChem (CID 132917092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).