(1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C18H22FNO6 — CID 46262236

IUPAC(1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)Nc1cccc(F)c1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H22FNO6/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(21)20-10-7-5-6-9(19)8-10/h5-8,11-14,16H,1-4H3,(H,20,21)/t11-,12+,13+,14-,16-/m1/s1
InChIKeyRNIOLUYSZZRASJ-WZYWGQKZSA-N
MW367.37 g/mol
LogP2.16
Rot. Bonds2

About (1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

(1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 46262236) has the molecular formula C18H22FNO6 and a molecular weight of 367.37 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID46262236
Molecular FormulaC18H22FNO6
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name(1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)Nc1cccc(F)c1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H22FNO6/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(21)20-10-7-5-6-9(19)8-10/h5-8,11-14,16H,1-4H3,(H,20,21)/t11-,12+,13+,14-,16-/m1/s1
InChIKeyRNIOLUYSZZRASJ-WZYWGQKZSA-N
XLogP2.16
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of (1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 46262236) is (1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for (1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for (1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)Nc1cccc(F)c1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is RNIOLUYSZZRASJ-WZYWGQKZSA-N. The full InChI is InChI=1S/C18H22FNO6/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(21)20-10-7-5-6-9(19)8-10/h5-8,11-14,16H,1-4H3,(H,20,21)/t11-,12+,13+,14-,16-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 367.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-N-(3-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 46262236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).