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

C19H22FN3O3 — CID 110494076

IUPAC8-[(E)-3-(3-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/c3cccc(F)c3)CC2)C1=O
InChIInChI=1S/C19H22FN3O3/c1-13(2)23-17(25)19(21-18(23)26)8-10-22(11-9-19)16(24)7-6-14-4-3-5-15(20)12-14/h3-7,12-13H,8-11H2,1-2H3,(H,21,26)/b7-6+
InChIKeyCAIOBUKHAXDDCC-VOTSOKGWSA-N
MW359.40 g/mol
LogP2.16
Rot. Bonds3

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

8-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110494076) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 8-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110494076
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name8-[(E)-3-(3-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/c3cccc(F)c3)CC2)C1=O
InChIInChI=1S/C19H22FN3O3/c1-13(2)23-17(25)19(21-18(23)26)8-10-22(11-9-19)16(24)7-6-14-4-3-5-15(20)12-14/h3-7,12-13H,8-11H2,1-2H3,(H,21,26)/b7-6+
InChIKeyCAIOBUKHAXDDCC-VOTSOKGWSA-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-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494014
8-[(E)-3-(4-methylphenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494021
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
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
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
8-[2-(4-bromophenyl)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494059
1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride
CID 126772425
4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976459
8-[2-(3-methoxyphenoxy)acetyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110493992
(5R)-7-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 100870577

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3-(3-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-(3-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110494076) is 8-[(E)-3-(3-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-(3-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-(3-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/c3cccc(F)c3)CC2)C1=O.
What is the InChIKey of 8-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CAIOBUKHAXDDCC-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-13(2)23-17(25)19(21-18(23)26)8-10-22(11-9-19)16(24)7-6-14-4-3-5-15(20)12-14/h3-7,12-13H,8-11H2,1-2H3,(H,21,26)/b7-6+.
What are the key properties of 8-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(E)-3-(3-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-(3-fluorophenyl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110494076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).