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

C29H33FN4O2 — CID 23542115

IUPAC3-[(3S)-4-amino-3-hydroxybutyl]-8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESNC[C@@H](O)CCN1CN(c2ccc(F)cc2)C2(CCN([C@@H]3Cc4cccc5cccc3c45)CC2)C1=O
InChIInChI=1S/C29H33FN4O2/c30-22-7-9-23(10-8-22)34-19-33(14-11-24(35)18-31)28(36)29(34)12-15-32(16-13-29)26-17-21-5-1-3-20-4-2-6-25(26)27(20)21/h1-10,24,26,35H,11-19,31H2/t24-,26+/m0/s1
InChIKeyBZJMXOAIJXYLJN-AZGAKELHSA-N
MW488.61 g/mol
LogP3.43
Rot. Bonds6

About 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

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 (PubChem CID 23542115) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(3S)-4-amino-3-hydroxybutyl]-8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID23542115
Molecular FormulaC29H33FN4O2
Molecular Weight488.61 g/mol
Exact Mass488.26
IUPAC Name3-[(3S)-4-amino-3-hydroxybutyl]-8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESNC[C@@H](O)CCN1CN(c2ccc(F)cc2)C2(CCN([C@@H]3Cc4cccc5cccc3c45)CC2)C1=O
InChIInChI=1S/C29H33FN4O2/c30-22-7-9-23(10-8-22)34-19-33(14-11-24(35)18-31)28(36)29(34)12-15-32(16-13-29)26-17-21-5-1-3-20-4-2-6-25(26)27(20)21/h1-10,24,26,35H,11-19,31H2/t24-,26+/m0/s1
InChIKeyBZJMXOAIJXYLJN-AZGAKELHSA-N
XLogP3.43
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 67013852
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
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
2-acetamido-3-[3-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-hydroxypropyl]sulfanylpropanoic acid
CID 22022223
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC[C@@H](O)CCN1CN(c2ccc(F)cc2)C2(CCN([C@@H]3Cc4cccc5cccc3c45)CC2)C1=O.
What is the InChIKey of 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?
The InChIKey is BZJMXOAIJXYLJN-AZGAKELHSA-N. The full InChI is InChI=1S/C29H33FN4O2/c30-22-7-9-23(10-8-22)34-19-33(14-11-24(35)18-31)28(36)29(34)12-15-32(16-13-29)26-17-21-5-1-3-20-4-2-6-25(26)27(20)21/h1-10,24,26,35H,11-19,31H2/t24-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 488.61 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23542115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).