N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

C21H27F2NO3 — CID 110134977

IUPACN-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)cc4F)OCCC3(C2)[C@@H]1NC(=O)CCO
InChIInChI=1S/C21H27F2NO3/c1-20(2)12-9-15-18(14-4-3-13(22)10-16(14)23)27-8-6-21(15,11-12)19(20)24-17(26)5-7-25/h3-4,10,12,15,18-19,25H,5-9,11H2,1-2H3,(H,24,26)/t12-,15-,18-,19-,21?/m1/s1
InChIKeyAIDGZRJTOCRGLD-FTBFBDOPSA-N
MW379.45 g/mol
LogP3.35
Rot. Bonds4

About N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (PubChem CID 110134977) has the molecular formula C21H27F2NO3 and a molecular weight of 379.45 g/mol. Its IUPAC name is N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
PubChem CID110134977
Molecular FormulaC21H27F2NO3
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC NameN-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)cc4F)OCCC3(C2)[C@@H]1NC(=O)CCO
InChIInChI=1S/C21H27F2NO3/c1-20(2)12-9-15-18(14-4-3-13(22)10-16(14)23)27-8-6-21(15,11-12)19(20)24-17(26)5-7-25/h3-4,10,12,15,18-19,25H,5-9,11H2,1-2H3,(H,24,26)/t12-,15-,18-,19-,21?/m1/s1
InChIKeyAIDGZRJTOCRGLD-FTBFBDOPSA-N
XLogP3.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide with MolForge

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Related Compounds

N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 110134454
N-[(1S,5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 124939727
N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
CID 110134291
N-[(5S,6S,8R,10S)-5-(2,5-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134334
N-[(5S,6S,8R,10S)-5-(2,5-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
CID 110134335
N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 125025959
N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 125021437
N-[(1S,5S,6S,8R,10S)-5-(2,5-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 124985288
3-hydroxy-N-[(5S,6S,8R,10S)-5-(2-hydroxynaphthalen-1-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134348
N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
CID 124975770
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
N-[(5R,6S,8R,10S)-9,9-dimethyl-5-propan-2-yl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 110153174

Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (CID 110134977) is N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is CC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)cc4F)OCCC3(C2)[C@@H]1NC(=O)CCO.
What is the InChIKey of N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The InChIKey is AIDGZRJTOCRGLD-FTBFBDOPSA-N. The full InChI is InChI=1S/C21H27F2NO3/c1-20(2)12-9-15-18(14-4-3-13(22)10-16(14)23)27-8-6-21(15,11-12)19(20)24-17(26)5-7-25/h3-4,10,12,15,18-19,25H,5-9,11H2,1-2H3,(H,24,26)/t12-,15-,18-,19-,21?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide has a molecular weight of 379.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is sourced from PubChem (CID 110134977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).