N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

C24H33FN2O2 — CID 110135000

IUPACN-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCCC5)c(F)c4)OCCC31C2
InChIInChI=1S/C24H33FN2O2/c1-15(28)26-22-23(2,3)17-13-18-21(29-11-8-24(18,22)14-17)16-6-7-20(19(25)12-16)27-9-4-5-10-27/h6-7,12,17-18,21-22H,4-5,8-11,13-14H2,1-3H3,(H,26,28)/t17-,18-,21-,22-,24?/m1/s1
InChIKeyYIMFKMRBQXMJGA-DPENURGUSA-N
MW400.54 g/mol
LogP4.44
Rot. Bonds3

About N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (PubChem CID 110135000) has the molecular formula C24H33FN2O2 and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
PubChem CID110135000
Molecular FormulaC24H33FN2O2
Molecular Weight400.54 g/mol
Exact Mass400.25
IUPAC NameN-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCCC5)c(F)c4)OCCC31C2
InChIInChI=1S/C24H33FN2O2/c1-15(28)26-22-23(2,3)17-13-18-21(29-11-8-24(18,22)14-17)16-6-7-20(19(25)12-16)27-9-4-5-10-27/h6-7,12,17-18,21-22H,4-5,8-11,13-14H2,1-3H3,(H,26,28)/t17-,18-,21-,22-,24?/m1/s1
InChIKeyYIMFKMRBQXMJGA-DPENURGUSA-N
XLogP4.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The IUPAC name of N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (CID 110135000) is N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.
What is the SMILES notation for N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The canonical SMILES for N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCCC5)c(F)c4)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The InChIKey is YIMFKMRBQXMJGA-DPENURGUSA-N. The full InChI is InChI=1S/C24H33FN2O2/c1-15(28)26-22-23(2,3)17-13-18-21(29-11-8-24(18,22)14-17)16-6-7-20(19(25)12-16)27-9-4-5-10-27/h6-7,12,17-18,21-22H,4-5,8-11,13-14H2,1-3H3,(H,26,28)/t17-,18-,21-,22-,24?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide has a molecular weight of 400.54 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is sourced from PubChem (CID 110135000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).