8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C21H22FN3O2 — CID 53029529

IUPAC8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1ccc(C2=NC3(CCN(Cc4cccc(F)c4)CC3)NC2=O)cc1
InChIInChI=1S/C21H22FN3O2/c1-27-18-7-5-16(6-8-18)19-20(26)24-21(23-19)9-11-25(12-10-21)14-15-3-2-4-17(22)13-15/h2-8,13H,9-12,14H2,1H3,(H,24,26)
InChIKeyYYBFCVBTHBVFCF-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.75
Rot. Bonds4

About 8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029529) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029529
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1ccc(C2=NC3(CCN(Cc4cccc(F)c4)CC3)NC2=O)cc1
InChIInChI=1S/C21H22FN3O2/c1-27-18-7-5-16(6-8-18)19-20(26)24-21(23-19)9-11-25(12-10-21)14-15-3-2-4-17(22)13-15/h2-8,13H,9-12,14H2,1H3,(H,24,26)
InChIKeyYYBFCVBTHBVFCF-UHFFFAOYSA-N
XLogP2.75
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029529) is 8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is COc1ccc(C2=NC3(CCN(Cc4cccc(F)c4)CC3)NC2=O)cc1.
What is the InChIKey of 8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is YYBFCVBTHBVFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-27-18-7-5-16(6-8-18)19-20(26)24-21(23-19)9-11-25(12-10-21)14-15-3-2-4-17(22)13-15/h2-8,13H,9-12,14H2,1H3,(H,24,26).
What are the key properties of 8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 367.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).