N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide

C15H18ClFN2O3 — CID 71868200

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESCC(NC(=O)N1CCC2(C1)OCCO2)c1ccc(F)cc1Cl
InChIInChI=1S/C15H18ClFN2O3/c1-10(12-3-2-11(17)8-13(12)16)18-14(20)19-5-4-15(9-19)21-6-7-22-15/h2-3,8,10H,4-7,9H2,1H3,(H,18,20)
InChIKeyVQIPSOXUPQJPJH-UHFFFAOYSA-N
MW328.77 g/mol
LogP2.70
Rot. Bonds2

About N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide

N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide (PubChem CID 71868200) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
PubChem CID71868200
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESCC(NC(=O)N1CCC2(C1)OCCO2)c1ccc(F)cc1Cl
InChIInChI=1S/C15H18ClFN2O3/c1-10(12-3-2-11(17)8-13(12)16)18-14(20)19-5-4-15(9-19)21-6-7-22-15/h2-3,8,10H,4-7,9H2,1H3,(H,18,20)
InChIKeyVQIPSOXUPQJPJH-UHFFFAOYSA-N
XLogP2.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide (CID 71868200) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide is CC(NC(=O)N1CCC2(C1)OCCO2)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
The InChIKey is VQIPSOXUPQJPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-10(12-3-2-11(17)8-13(12)16)18-14(20)19-5-4-15(9-19)21-6-7-22-15/h2-3,8,10H,4-7,9H2,1H3,(H,18,20).
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide has a molecular weight of 328.77 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 71868200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).