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

C21H23FN4O3 — CID 91891029

IUPAC2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1cccc(CC(=O)N2CCC3(CC2)NC(=O)N(c2cccc(F)c2)N3)c1
InChIInChI=1S/C21H23FN4O3/c1-29-18-7-2-4-15(12-18)13-19(27)25-10-8-21(9-11-25)23-20(28)26(24-21)17-6-3-5-16(22)14-17/h2-7,12,14,24H,8-11,13H2,1H3,(H,23,28)
InChIKeyPZVAPBOVXQITTB-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.43
Rot. Bonds4

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

2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91891029) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91891029
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1cccc(CC(=O)N2CCC3(CC2)NC(=O)N(c2cccc(F)c2)N3)c1
InChIInChI=1S/C21H23FN4O3/c1-29-18-7-2-4-15(12-18)13-19(27)25-10-8-21(9-11-25)23-20(28)26(24-21)17-6-3-5-16(22)14-17/h2-7,12,14,24H,8-11,13H2,1H3,(H,23,28)
InChIKeyPZVAPBOVXQITTB-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91891029) is 2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is COc1cccc(CC(=O)N2CCC3(CC2)NC(=O)N(c2cccc(F)c2)N3)c1.
What is the InChIKey of 2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is PZVAPBOVXQITTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-29-18-7-2-4-15(12-18)13-19(27)25-10-8-21(9-11-25)23-20(28)26(24-21)17-6-3-5-16(22)14-17/h2-7,12,14,24H,8-11,13H2,1H3,(H,23,28).
What are the key properties of 2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 398.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91891029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).