4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide

C19H24FNO6 — CID 44514827

IUPAC4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CNC(=O)c1ccc(F)cc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H24FNO6/c1-18(2)24-13-12(9-21-16(22)10-5-7-11(20)8-6-10)23-17-15(14(13)25-18)26-19(3,4)27-17/h5-8,12-15,17H,9H2,1-4H3,(H,21,22)/t12-,13+,14+,15-,17-/m1/s1
InChIKeyDFQZCHBEZAJEDM-RUCLQGLUSA-N
MW381.40 g/mol
LogP1.95
Rot. Bonds3

About 4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide

4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide (PubChem CID 44514827) has the molecular formula C19H24FNO6 and a molecular weight of 381.40 g/mol. Its IUPAC name is 4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide
PubChem CID44514827
Molecular FormulaC19H24FNO6
Molecular Weight381.40 g/mol
Exact Mass381.16
IUPAC Name4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CNC(=O)c1ccc(F)cc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H24FNO6/c1-18(2)24-13-12(9-21-16(22)10-5-7-11(20)8-6-10)23-17-15(14(13)25-18)26-19(3,4)27-17/h5-8,12-15,17H,9H2,1-4H3,(H,21,22)/t12-,13+,14+,15-,17-/m1/s1
InChIKeyDFQZCHBEZAJEDM-RUCLQGLUSA-N
XLogP1.95
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide
CID 131879476
N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide
CID 18804201
2-bromo-N-tert-butyl-2-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]propanamide
CID 56837320
N-[2-oxo-2-[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]ethylamino]ethyl]benzamide
CID 5087673
4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide
CID 11025458
(1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135062672
Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate
CID 102054460
[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057909
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide (CID 44514827) is 4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNC(=O)c1ccc(F)cc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide?
The InChIKey is DFQZCHBEZAJEDM-RUCLQGLUSA-N. The full InChI is InChI=1S/C19H24FNO6/c1-18(2)24-13-12(9-21-16(22)10-5-7-11(20)8-6-10)23-17-15(14(13)25-18)26-19(3,4)27-17/h5-8,12-15,17H,9H2,1-4H3,(H,21,22)/t12-,13+,14+,15-,17-/m1/s1.
What are the key properties of 4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide?
4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide has a molecular weight of 381.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide is sourced from PubChem (CID 44514827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).