N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

C21H27F2NO2 — CID 124961876

IUPACN-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)c(F)c4)OCC[C@@]31C2
InChIInChI=1S/C21H27F2NO2/c1-4-17(25)24-19-20(2,3)13-10-14-18(26-8-7-21(14,19)11-13)12-5-6-15(22)16(23)9-12/h5-6,9,13-14,18-19H,4,7-8,10-11H2,1-3H3,(H,24,25)/t13-,14-,18-,19+,21-/m1/s1
InChIKeyHEWBOKBXLMHVQD-KOWPUWFMSA-N
MW363.45 g/mol
LogP4.37
Rot. Bonds3

About N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 124961876) has the molecular formula C21H27F2NO2 and a molecular weight of 363.45 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID124961876
Molecular FormulaC21H27F2NO2
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)c(F)c4)OCC[C@@]31C2
InChIInChI=1S/C21H27F2NO2/c1-4-17(25)24-19-20(2,3)13-10-14-18(26-8-7-21(14,19)11-13)12-5-6-15(22)16(23)9-12/h5-6,9,13-14,18-19H,4,7-8,10-11H2,1-3H3,(H,24,25)/t13-,14-,18-,19+,21-/m1/s1
InChIKeyHEWBOKBXLMHVQD-KOWPUWFMSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 124961876) is N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)c(F)c4)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is HEWBOKBXLMHVQD-KOWPUWFMSA-N. The full InChI is InChI=1S/C21H27F2NO2/c1-4-17(25)24-19-20(2,3)13-10-14-18(26-8-7-21(14,19)11-13)12-5-6-15(22)16(23)9-12/h5-6,9,13-14,18-19H,4,7-8,10-11H2,1-3H3,(H,24,25)/t13-,14-,18-,19+,21-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 363.45 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 124961876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).