N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide

C18H26FN3O2 — CID 91766943

IUPACN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide
SMILESCN(CC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C18H26FN3O2/c1-21(2)17-16(14-8-9-24-18(14)17)20-15(23)11-22(3)10-12-4-6-13(19)7-5-12/h4-7,14,16-18H,8-11H2,1-3H3,(H,20,23)/t14-,16+,17-,18-/m1/s1
InChIKeyWKZWHWRRMVQEDS-BZZMCLGOSA-N
MW335.42 g/mol
LogP1.09
Rot. Bonds6

About N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide (PubChem CID 91766943) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide
PubChem CID91766943
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide
SMILESCN(CC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C18H26FN3O2/c1-21(2)17-16(14-8-9-24-18(14)17)20-15(23)11-22(3)10-12-4-6-13(19)7-5-12/h4-7,14,16-18H,8-11H2,1-3H3,(H,20,23)/t14-,16+,17-,18-/m1/s1
InChIKeyWKZWHWRRMVQEDS-BZZMCLGOSA-N
XLogP1.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide (CID 91766943) is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide is CN(CC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N(C)C)Cc1ccc(F)cc1.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide?
The InChIKey is WKZWHWRRMVQEDS-BZZMCLGOSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-21(2)17-16(14-8-9-24-18(14)17)20-15(23)11-22(3)10-12-4-6-13(19)7-5-12/h4-7,14,16-18H,8-11H2,1-3H3,(H,20,23)/t14-,16+,17-,18-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide?
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide has a molecular weight of 335.42 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 91766943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).