8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C32H36FN7O — CID 91027092

IUPAC8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN(C)Cc1nc(CCN2CN(c3ccc(F)cc3)C3(CCN([C@@H]4Cc5cccc6cccc4c56)CC3)C2=O)n[nH]1
InChIInChI=1S/C32H36FN7O/c1-37(2)20-29-34-28(35-36-29)13-16-39-21-40(25-11-9-24(33)10-12-25)32(31(39)41)14-17-38(18-15-32)27-19-23-7-3-5-22-6-4-8-26(27)30(22)23/h3-12,27H,13-21H2,1-2H3,(H,34,35,36)/t27-/m1/s1
InChIKeyKYZLAQNVFJPDCJ-HHHXNRCGSA-N
MW553.69 g/mol
LogP4.14
Rot. Bonds7

About 8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 91027092) has the molecular formula C32H36FN7O and a molecular weight of 553.69 g/mol. Its IUPAC name is 8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID91027092
Molecular FormulaC32H36FN7O
Molecular Weight553.69 g/mol
Exact Mass553.30
IUPAC Name8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN(C)Cc1nc(CCN2CN(c3ccc(F)cc3)C3(CCN([C@@H]4Cc5cccc6cccc4c56)CC3)C2=O)n[nH]1
InChIInChI=1S/C32H36FN7O/c1-37(2)20-29-34-28(35-36-29)13-16-39-21-40(25-11-9-24(33)10-12-25)32(31(39)41)14-17-38(18-15-32)27-19-23-7-3-5-22-6-4-8-26(27)30(22)23/h3-12,27H,13-21H2,1-2H3,(H,34,35,36)/t27-/m1/s1
InChIKeyKYZLAQNVFJPDCJ-HHHXNRCGSA-N
XLogP4.14
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Related Compounds

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
8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-3H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 71050919
3-(3-aminopropyl)-8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 145490647
8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 87640410
3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 59819918
3-[(3S)-4-amino-3-hydroxybutyl]-8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 23542115
3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane
CID 157242262
3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 145490652
8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane
CID 158817908
8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[3-[4-(3-fluorophenyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 59819925
8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 142872107
8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-[[(1R)-1-phenylethyl]amino]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;methane;sulfane
CID 159551094

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 91027092) is 8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is CN(C)Cc1nc(CCN2CN(c3ccc(F)cc3)C3(CCN([C@@H]4Cc5cccc6cccc4c56)CC3)C2=O)n[nH]1.
What is the InChIKey of 8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is KYZLAQNVFJPDCJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H36FN7O/c1-37(2)20-29-34-28(35-36-29)13-16-39-21-40(25-11-9-24(33)10-12-25)32(31(39)41)14-17-38(18-15-32)27-19-23-7-3-5-22-6-4-8-26(27)30(22)23/h3-12,27H,13-21H2,1-2H3,(H,34,35,36)/t27-/m1/s1.
What are the key properties of 8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-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 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 91027092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).