8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C32H36FN7O — CID 68721528

IUPAC8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN(C)Cc1cn(CCN2CN(c3ccc(F)cc3)C3(CCN(C4Cc5cccc6cccc4c56)CC3)C2=O)nn1
InChIInChI=1S/C32H36FN7O/c1-36(2)20-26-21-39(35-34-26)18-17-38-22-40(27-11-9-25(33)10-12-27)32(31(38)41)13-15-37(16-14-32)29-19-24-7-3-5-23-6-4-8-28(29)30(23)24/h3-12,21,29H,13-20,22H2,1-2H3
InChIKeyRDUMEXKSDAHBAR-UHFFFAOYSA-N
MW553.69 g/mol
LogP4.07
Rot. Bonds7

About 8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 68721528) has the molecular formula C32H36FN7O and a molecular weight of 553.69 g/mol. Its IUPAC name is 8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID68721528
Molecular FormulaC32H36FN7O
Molecular Weight553.69 g/mol
Exact Mass553.30
IUPAC Name8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN(C)Cc1cn(CCN2CN(c3ccc(F)cc3)C3(CCN(C4Cc5cccc6cccc4c56)CC3)C2=O)nn1
InChIInChI=1S/C32H36FN7O/c1-36(2)20-26-21-39(35-34-26)18-17-38-22-40(27-11-9-25(33)10-12-27)32(31(38)41)13-15-37(16-14-32)29-19-24-7-3-5-23-6-4-8-28(29)30(23)24/h3-12,21,29H,13-20,22H2,1-2H3
InChIKeyRDUMEXKSDAHBAR-UHFFFAOYSA-N
XLogP4.07
TPSA60.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 68721528) is 8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is CN(C)Cc1cn(CCN2CN(c3ccc(F)cc3)C3(CCN(C4Cc5cccc6cccc4c56)CC3)C2=O)nn1.
What is the InChIKey of 8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is RDUMEXKSDAHBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O/c1-36(2)20-26-21-39(35-34-26)18-17-38-22-40(27-11-9-25(33)10-12-27)32(31(38)41)13-15-37(16-14-32)29-19-24-7-3-5-23-6-4-8-28(29)30(23)24/h3-12,21,29H,13-20,22H2,1-2H3.
What are the key properties of 8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 553.69 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 68721528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).