8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C19H22FN3O3 — CID 110494014

IUPAC8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C19H22FN3O3/c1-13(2)23-17(25)19(21-18(23)26)9-11-22(12-10-19)16(24)8-5-14-3-6-15(20)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,21,26)/b8-5+
InChIKeyVJRDDWNLNUTFLF-VMPITWQZSA-N
MW359.40 g/mol
LogP2.16
Rot. Bonds3

About 8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110494014) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110494014
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C19H22FN3O3/c1-13(2)23-17(25)19(21-18(23)26)9-11-22(12-10-19)16(24)8-5-14-3-6-15(20)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,21,26)/b8-5+
InChIKeyVJRDDWNLNUTFLF-VMPITWQZSA-N
XLogP2.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494021
8-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494076
8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494063
8-(3-methylbutanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110493938
8-[2-(4-bromophenyl)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494059
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
8-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494007
3-propan-2-yl-8-[2-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494060
2-methylpropyl 4-[3-(4-fluorophenyl)prop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 76879607
8-(2-chloropyridine-4-carbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494071
(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 115342949
8-[2-(3-methoxyphenoxy)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110493992

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110494014) is 8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)N1C(=O)NC2(CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VJRDDWNLNUTFLF-VMPITWQZSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-13(2)23-17(25)19(21-18(23)26)9-11-22(12-10-19)16(24)8-5-14-3-6-15(20)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,21,26)/b8-5+.
What are the key properties of 8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 359.40 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110494014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).