3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C19H22FN3O4 — CID 42109455

IUPAC3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C([C@@H]1CCCO1)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C19H22FN3O4/c20-14-5-3-13(4-6-14)12-23-17(25)19(21-18(23)26)7-9-22(10-8-19)16(24)15-2-1-11-27-15/h3-6,15H,1-2,7-12H2,(H,21,26)/t15-/m0/s1
InChIKeyYTBKSTCLMYSHIN-HNNXBMFYSA-N
MW375.40 g/mol
LogP1.42
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 42109455) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID42109455
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C([C@@H]1CCCO1)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C19H22FN3O4/c20-14-5-3-13(4-6-14)12-23-17(25)19(21-18(23)26)7-9-22(10-8-19)16(24)15-2-1-11-27-15/h3-6,15H,1-2,7-12H2,(H,21,26)/t15-/m0/s1
InChIKeyYTBKSTCLMYSHIN-HNNXBMFYSA-N
XLogP1.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 42109455) is 3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C([C@@H]1CCCO1)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is YTBKSTCLMYSHIN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c20-14-5-3-13(4-6-14)12-23-17(25)19(21-18(23)26)7-9-22(10-8-19)16(24)15-2-1-11-27-15/h3-6,15H,1-2,7-12H2,(H,21,26)/t15-/m0/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 375.40 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-8-[(2S)-oxolane-2-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 42109455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).