N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide

C22H23FN4O3 — CID 53029698

IUPACN-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCCOc1ccccc1NC(=O)N1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2
InChIInChI=1S/C22H23FN4O3/c1-2-30-18-9-4-3-8-17(18)24-21(29)27-12-10-22(11-13-27)25-19(20(28)26-22)15-6-5-7-16(23)14-15/h3-9,14H,2,10-13H2,1H3,(H,24,29)(H,26,28)
InChIKeyLPRRJKXXJDHBRG-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.17
Rot. Bonds4

About N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide

N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 53029698) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID53029698
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC NameN-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCCOc1ccccc1NC(=O)N1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2
InChIInChI=1S/C22H23FN4O3/c1-2-30-18-9-4-3-8-17(18)24-21(29)27-12-10-22(11-13-27)25-19(20(28)26-22)15-6-5-7-16(23)14-15/h3-9,14H,2,10-13H2,1H3,(H,24,29)(H,26,28)
InChIKeyLPRRJKXXJDHBRG-UHFFFAOYSA-N
XLogP3.17
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide (CID 53029698) is N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide is CCOc1ccccc1NC(=O)N1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2.
What is the InChIKey of N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is LPRRJKXXJDHBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-2-30-18-9-4-3-8-17(18)24-21(29)27-12-10-22(11-13-27)25-19(20(28)26-22)15-6-5-7-16(23)14-15/h3-9,14H,2,10-13H2,1H3,(H,24,29)(H,26,28).
What are the key properties of N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide?
N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 53029698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).