4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C22H16F3N3O3 — CID 10007491

IUPAC4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2ccccc12
InChIInChI=1S/C22H16F3N3O3/c23-22(24,25)31-16-7-5-15(6-8-16)28-19(29)21(10-11-21)27(20(28)30)13-14-9-12-26-18-4-2-1-3-17(14)18/h1-9,12H,10-11,13H2
InChIKeyBFDNQQVJSDEZFX-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.63
Rot. Bonds4

About 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 10007491) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID10007491
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2ccccc12
InChIInChI=1S/C22H16F3N3O3/c23-22(24,25)31-16-7-5-15(6-8-16)28-19(29)21(10-11-21)27(20(28)30)13-14-9-12-26-18-4-2-1-3-17(14)18/h1-9,12H,10-11,13H2
InChIKeyBFDNQQVJSDEZFX-UHFFFAOYSA-N
XLogP4.63
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 10007491) is 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N(c2ccc(OC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2ccccc12.
What is the InChIKey of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is BFDNQQVJSDEZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c23-22(24,25)31-16-7-5-15(6-8-16)28-19(29)21(10-11-21)27(20(28)30)13-14-9-12-26-18-4-2-1-3-17(14)18/h1-9,12H,10-11,13H2.
What are the key properties of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 427.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 10007491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).