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

C37H45FN4O2S — CID 159551094

IUPAC8-[(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
SMILESC.C[C@@H](NC[C@@H](O)CN1CN(c2ccc(F)cc2)C2(CCN([C@H]3Cc4cccc5cccc3c45)CC2)C1=O)c1ccccc1.S
InChIInChI=1S/C36H39FN4O2.CH4.H2S/c1-25(26-7-3-2-4-8-26)38-22-31(42)23-40-24-41(30-15-13-29(37)14-16-30)36(35(40)43)17-19-39(20-18-36)33-21-28-11-5-9-27-10-6-12-32(33)34(27)28;;/h2-16,25,31,33,38,42H,17-24H2,1H3;1H4;1H2/t25-,31-,33+;;/m1../s1
InChIKeyMFJYUWYHFLAQFO-AKYRYLQFSA-N
MW628.86 g/mol
LogP6.18
Rot. Bonds8

About 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

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 (PubChem CID 159551094) has the molecular formula C37H45FN4O2S and a molecular weight of 628.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID159551094
Molecular FormulaC37H45FN4O2S
Molecular Weight628.86 g/mol
Exact Mass628.32
IUPAC Name8-[(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
SMILESC.C[C@@H](NC[C@@H](O)CN1CN(c2ccc(F)cc2)C2(CCN([C@H]3Cc4cccc5cccc3c45)CC2)C1=O)c1ccccc1.S
InChIInChI=1S/C36H39FN4O2.CH4.H2S/c1-25(26-7-3-2-4-8-26)38-22-31(42)23-40-24-41(30-15-13-29(37)14-16-30)36(35(40)43)17-19-39(20-18-36)33-21-28-11-5-9-27-10-6-12-32(33)34(27)28;;/h2-16,25,31,33,38,42H,17-24H2,1H3;1H4;1H2/t25-,31-,33+;;/m1../s1
InChIKeyMFJYUWYHFLAQFO-AKYRYLQFSA-N
XLogP6.18
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
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
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
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-(3-aminopropyl)-8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 145490647
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
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C[C@@H](NC[C@@H](O)CN1CN(c2ccc(F)cc2)C2(CCN([C@H]3Cc4cccc5cccc3c45)CC2)C1=O)c1ccccc1.S.
What is the InChIKey of 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?
The InChIKey is MFJYUWYHFLAQFO-AKYRYLQFSA-N. The full InChI is InChI=1S/C36H39FN4O2.CH4.H2S/c1-25(26-7-3-2-4-8-26)38-22-31(42)23-40-24-41(30-15-13-29(37)14-16-30)36(35(40)43)17-19-39(20-18-36)33-21-28-11-5-9-27-10-6-12-32(33)34(27)28;;/h2-16,25,31,33,38,42H,17-24H2,1H3;1H4;1H2/t25-,31-,33+;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 628.86 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159551094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).