8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C13H14ClFN4O2 — CID 139017441

IUPAC8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)NC2(CCN(c3c(F)cncc3Cl)CC2)C1=O
InChIInChI=1S/C13H14ClFN4O2/c1-18-11(20)13(17-12(18)21)2-4-19(5-3-13)10-8(14)6-16-7-9(10)15/h6-7H,2-5H2,1H3,(H,17,21)
InChIKeyJZVHPWUVGGQIKS-UHFFFAOYSA-N
MW312.73 g/mol
LogP1.39
Rot. Bonds1

About 8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 139017441) has the molecular formula C13H14ClFN4O2 and a molecular weight of 312.73 g/mol. Its IUPAC name is 8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID139017441
Molecular FormulaC13H14ClFN4O2
Molecular Weight312.73 g/mol
Exact Mass312.08
IUPAC Name8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)NC2(CCN(c3c(F)cncc3Cl)CC2)C1=O
InChIInChI=1S/C13H14ClFN4O2/c1-18-11(20)13(17-12(18)21)2-4-19(5-3-13)10-8(14)6-16-7-9(10)15/h6-7H,2-5H2,1H3,(H,17,21)
InChIKeyJZVHPWUVGGQIKS-UHFFFAOYSA-N
XLogP1.39
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 51.39
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 8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 139017441) is 8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1C(=O)NC2(CCN(c3c(F)cncc3Cl)CC2)C1=O.
What is the InChIKey of 8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JZVHPWUVGGQIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2/c1-18-11(20)13(17-12(18)21)2-4-19(5-3-13)10-8(14)6-16-7-9(10)15/h6-7H,2-5H2,1H3,(H,17,21).
What are the key properties of 8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 312.73 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-5-fluoro-4-pyridinyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 139017441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).