8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one

C21H23FN4O3 — CID 91891023

IUPAC8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(c2ccc(F)cc2)N3)cc1
InChIInChI=1S/C21H23FN4O3/c1-2-29-18-9-3-15(4-10-18)19(27)25-13-11-21(12-14-25)23-20(28)26(24-21)17-7-5-16(22)6-8-17/h3-10,24H,2,11-14H2,1H3,(H,23,28)
InChIKeyGFUZHSXQYBBGGF-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.89
Rot. Bonds4

About 8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one

8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91891023) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91891023
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(c2ccc(F)cc2)N3)cc1
InChIInChI=1S/C21H23FN4O3/c1-2-29-18-9-3-15(4-10-18)19(27)25-13-11-21(12-14-25)23-20(28)26(24-21)17-7-5-16(22)6-8-17/h3-10,24H,2,11-14H2,1H3,(H,23,28)
InChIKeyGFUZHSXQYBBGGF-UHFFFAOYSA-N
XLogP2.89
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91891023) is 8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(c2ccc(F)cc2)N3)cc1.
What is the InChIKey of 8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is GFUZHSXQYBBGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-2-29-18-9-3-15(4-10-18)19(27)25-13-11-21(12-14-25)23-20(28)26(24-21)17-7-5-16(22)6-8-17/h3-10,24H,2,11-14H2,1H3,(H,23,28).
What are the key properties of 8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 398.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91891023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).