8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H29F2N3O2 — CID 26229585

IUPAC8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3c(F)cccc3F)CC2)C1=O
InChIInChI=1S/C21H29F2N3O2/c1-4-25-19(27)21(26(20(25)28)11-8-15(2)3)9-12-24(13-10-21)14-16-17(22)6-5-7-18(16)23/h5-7,15H,4,8-14H2,1-3H3
InChIKeyJITPTVPHLKXBCX-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.63
Rot. Bonds6

About 8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26229585) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is 8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26229585
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3c(F)cccc3F)CC2)C1=O
InChIInChI=1S/C21H29F2N3O2/c1-4-25-19(27)21(26(20(25)28)11-8-15(2)3)9-12-24(13-10-21)14-16-17(22)6-5-7-18(16)23/h5-7,15H,4,8-14H2,1-3H3
InChIKeyJITPTVPHLKXBCX-UHFFFAOYSA-N
XLogP3.63
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26229585) is 8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3c(F)cccc3F)CC2)C1=O.
What is the InChIKey of 8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JITPTVPHLKXBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O2/c1-4-25-19(27)21(26(20(25)28)11-8-15(2)3)9-12-24(13-10-21)14-16-17(22)6-5-7-18(16)23/h5-7,15H,4,8-14H2,1-3H3.
What are the key properties of 8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 393.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26229585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).