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

C22H30FNO2 — CID 110134909

IUPACN-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4F)OCCC31C2
InChIInChI=1S/C22H30FNO2/c1-13(2)19(25)24-20-21(3,4)14-11-16-18(15-7-5-6-8-17(15)23)26-10-9-22(16,20)12-14/h5-8,13-14,16,18,20H,9-12H2,1-4H3,(H,24,25)/t14-,16-,18-,20-,22?/m1/s1
InChIKeySFMZZAXQSNQNLI-CYBDOPDGSA-N
MW359.49 g/mol
LogP4.48
Rot. Bonds3

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

N-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (PubChem CID 110134909) has the molecular formula C22H30FNO2 and a molecular weight of 359.49 g/mol. Its IUPAC name is N-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
PubChem CID110134909
Molecular FormulaC22H30FNO2
Molecular Weight359.49 g/mol
Exact Mass359.23
IUPAC NameN-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4F)OCCC31C2
InChIInChI=1S/C22H30FNO2/c1-13(2)19(25)24-20-21(3,4)14-11-16-18(15-7-5-6-8-17(15)23)26-10-9-22(16,20)12-14/h5-8,13-14,16,18,20H,9-12H2,1-4H3,(H,24,25)/t14-,16-,18-,20-,22?/m1/s1
InChIKeySFMZZAXQSNQNLI-CYBDOPDGSA-N
XLogP4.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The IUPAC name of N-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (CID 110134909) is N-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The canonical SMILES for N-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4F)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The InChIKey is SFMZZAXQSNQNLI-CYBDOPDGSA-N. The full InChI is InChI=1S/C22H30FNO2/c1-13(2)19(25)24-20-21(3,4)14-11-16-18(15-7-5-6-8-17(15)23)26-10-9-22(16,20)12-14/h5-8,13-14,16,18,20H,9-12H2,1-4H3,(H,24,25)/t14-,16-,18-,20-,22?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
N-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide has a molecular weight of 359.49 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10R)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is sourced from PubChem (CID 110134909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).