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

C32H36FN7O — CID 71050919

IUPAC8-[(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
SMILESCN(C)CC1=NC(CCN2CN(c3ccc(F)cc3)C3(CCN([C@H]4Cc5cccc6cccc4c56)CC3)C2=O)N=N1
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/h3-12,27-28H,13-21H2,1-2H3/t27-,28?/m0/s1
InChIKeyKJVPHGSDSHZMDX-MBMZGMDYSA-N
MW553.69 g/mol
LogP4.86
Rot. Bonds7

About 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

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 (PubChem CID 71050919) has the molecular formula C32H36FN7O and a molecular weight of 553.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID71050919
Molecular FormulaC32H36FN7O
Molecular Weight553.69 g/mol
Exact Mass553.30
IUPAC Name8-[(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
SMILESCN(C)CC1=NC(CCN2CN(c3ccc(F)cc3)C3(CCN([C@H]4Cc5cccc6cccc4c56)CC3)C2=O)N=N1
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/h3-12,27-28H,13-21H2,1-2H3/t27-,28?/m0/s1
InChIKeyKJVPHGSDSHZMDX-MBMZGMDYSA-N
XLogP4.86
TPSA67.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CC1=NC(CCN2CN(c3ccc(F)cc3)C3(CCN([C@H]4Cc5cccc6cccc4c56)CC3)C2=O)N=N1.
What is the InChIKey of 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?
The InChIKey is KJVPHGSDSHZMDX-MBMZGMDYSA-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/h3-12,27-28H,13-21H2,1-2H3/t27-,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.69 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71050919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).