2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone

C21H22FN3O2 — CID 91916745

IUPAC2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone
SMILESCc1ccc(C2=NC3(CCN(C(=O)Cc4cccc(F)c4)CC3)ON2)cc1
InChIInChI=1S/C21H22FN3O2/c1-15-5-7-17(8-6-15)20-23-21(27-24-20)9-11-25(12-10-21)19(26)14-16-3-2-4-18(22)13-16/h2-8,13H,9-12,14H2,1H3,(H,23,24)
InChIKeyDMPOYTHXHLGREL-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.98
Rot. Bonds3

About 2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone

2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone (PubChem CID 91916745) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone
PubChem CID91916745
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone
SMILESCc1ccc(C2=NC3(CCN(C(=O)Cc4cccc(F)c4)CC3)ON2)cc1
InChIInChI=1S/C21H22FN3O2/c1-15-5-7-17(8-6-15)20-23-21(27-24-20)9-11-25(12-10-21)19(26)14-16-3-2-4-18(22)13-16/h2-8,13H,9-12,14H2,1H3,(H,23,24)
InChIKeyDMPOYTHXHLGREL-UHFFFAOYSA-N
XLogP2.98
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone (CID 91916745) is 2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone is Cc1ccc(C2=NC3(CCN(C(=O)Cc4cccc(F)c4)CC3)ON2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone?
The InChIKey is DMPOYTHXHLGREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-15-5-7-17(8-6-15)20-23-21(27-24-20)9-11-25(12-10-21)19(26)14-16-3-2-4-18(22)13-16/h2-8,13H,9-12,14H2,1H3,(H,23,24).
What are the key properties of 2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone?
2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone has a molecular weight of 367.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone is sourced from PubChem (CID 91916745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).