N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide

C22H22ClFN4O2 — CID 20962369

IUPACN-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
SMILESO=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)NCc1ccccc1Cl
InChIInChI=1S/C22H22ClFN4O2/c23-18-7-2-1-4-16(18)13-25-19(29)14-28-10-8-22(9-11-28)26-20(21(30)27-22)15-5-3-6-17(24)12-15/h1-7,12H,8-11,13-14H2,(H,25,29)(H,27,30)
InChIKeySTDMDXJAIQSFQO-UHFFFAOYSA-N
MW428.90 g/mol
LogP2.51
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide (PubChem CID 20962369) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
PubChem CID20962369
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
SMILESO=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)NCc1ccccc1Cl
InChIInChI=1S/C22H22ClFN4O2/c23-18-7-2-1-4-16(18)13-25-19(29)14-28-10-8-22(9-11-28)26-20(21(30)27-22)15-5-3-6-17(24)12-15/h1-7,12H,8-11,13-14H2,(H,25,29)(H,27,30)
InChIKeySTDMDXJAIQSFQO-UHFFFAOYSA-N
XLogP2.51
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide (CID 20962369) is N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide is O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
The InChIKey is STDMDXJAIQSFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c23-18-7-2-1-4-16(18)13-25-19(29)14-28-10-8-22(9-11-28)26-20(21(30)27-22)15-5-3-6-17(24)12-15/h1-7,12H,8-11,13-14H2,(H,25,29)(H,27,30).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide has a molecular weight of 428.90 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide is sourced from PubChem (CID 20962369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).