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

C36H34F2N6O — CID 59819925

IUPAC8-(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
SMILESO=C1N(CCCn2cc(-c3cccc(F)c3)nn2)CN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIInChI=1S/C36H34F2N6O/c37-28-11-13-30(14-12-28)44-24-42(17-4-18-43-23-32(39-40-43)26-7-2-9-29(38)21-26)35(45)36(44)15-19-41(20-16-36)33-22-27-8-1-5-25-6-3-10-31(33)34(25)27/h1-3,5-14,21,23,33H,4,15-20,22,24H2
InChIKeyMJMRSQBQOBUIQX-UHFFFAOYSA-N
MW604.71 g/mol
LogP6.20
Rot. Bonds7

About 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

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 (PubChem CID 59819925) has the molecular formula C36H34F2N6O and a molecular weight of 604.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID59819925
Molecular FormulaC36H34F2N6O
Molecular Weight604.71 g/mol
Exact Mass604.28
IUPAC Name8-(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
SMILESO=C1N(CCCn2cc(-c3cccc(F)c3)nn2)CN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIInChI=1S/C36H34F2N6O/c37-28-11-13-30(14-12-28)44-24-42(17-4-18-43-23-32(39-40-43)26-7-2-9-29(38)21-26)35(45)36(44)15-19-41(20-16-36)33-22-27-8-1-5-25-6-3-10-31(33)34(25)27/h1-3,5-14,21,23,33H,4,15-20,22,24H2
InChIKeyMJMRSQBQOBUIQX-UHFFFAOYSA-N
XLogP6.20
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1N(CCCn2cc(-c3cccc(F)c3)nn2)CN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2.
What is the InChIKey of 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?
The InChIKey is MJMRSQBQOBUIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N6O/c37-28-11-13-30(14-12-28)44-24-42(17-4-18-43-23-32(39-40-43)26-7-2-9-29(38)21-26)35(45)36(44)15-19-41(20-16-36)33-22-27-8-1-5-25-6-3-10-31(33)34(25)27/h1-3,5-14,21,23,33H,4,15-20,22,24H2.
What are the key properties of 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?
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 has a molecular weight of 604.71 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59819925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).