(1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C20H29F2NO3 — CID 70683993

IUPAC(1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)(F)CC3)[C@@H]2CC1
InChIInChI=1S/C20H29F2NO3/c1-13-4-3-7-19(2)17(26-19)16-14(6-5-13)15(18(24)25-16)12-23-10-8-20(21,22)9-11-23/h4,14-17H,3,5-12H2,1-2H3/t14-,15-,16-,17+,19+/m0/s1
InChIKeyATSLHGYWHBNEOX-YTGMWSOZSA-N
MW369.45 g/mol
LogP3.55
Rot. Bonds2

About (1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 70683993) has the molecular formula C20H29F2NO3 and a molecular weight of 369.45 g/mol. Its IUPAC name is (1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID70683993
Molecular FormulaC20H29F2NO3
Molecular Weight369.45 g/mol
Exact Mass369.21
IUPAC Name(1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)(F)CC3)[C@@H]2CC1
InChIInChI=1S/C20H29F2NO3/c1-13-4-3-7-19(2)17(26-19)16-14(6-5-13)15(18(24)25-16)12-23-10-8-20(21,22)9-11-23/h4,14-17H,3,5-12H2,1-2H3/t14-,15-,16-,17+,19+/m0/s1
InChIKeyATSLHGYWHBNEOX-YTGMWSOZSA-N
XLogP3.55
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one 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

Dimethylaminoparthenolide
CID 129395999
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70681872
(1S,2R,4R,11S,12R)-12-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70683994
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70690269
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70692436
Dimethyl amino parthenolide
CID 9926121
Dimethylamino Parthenolide
CID 71455957
(1S,2R,4R,11S)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 52945794
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70686120
(1S,2R,4R,11S,12R)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70692437
(1S,2R,4R,11S,12R)-12-[(4-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70694479
(1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70696538

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 70683993) is (1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)(F)CC3)[C@@H]2CC1.
What is the InChIKey of (1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is ATSLHGYWHBNEOX-YTGMWSOZSA-N. The full InChI is InChI=1S/C20H29F2NO3/c1-13-4-3-7-19(2)17(26-19)16-14(6-5-13)15(18(24)25-16)12-23-10-8-20(21,22)9-11-23/h4,14-17H,3,5-12H2,1-2H3/t14-,15-,16-,17+,19+/m0/s1.
What are the key properties of (1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 369.45 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 70683993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).