N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide

C60H67FN5O5+ — CID 175903251

IUPACN-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide
SMILESO=C(CCC(=O)NC1=C(Cc2ccccc2)C(Cc2ccccc2)CCCCC1)NCCCCCCCCOc1ccc(CC2Nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)c[n+]3C2=O)cc1F
InChIInChI=1S/C60H66FN5O5/c61-51-39-46(41-54-60(70)66-42-55(47-28-30-49(67)31-29-47)63-53(59(66)65-54)40-45-23-13-7-14-24-45)27-32-56(51)71-36-18-4-2-1-3-17-35-62-57(68)33-34-58(69)64-52-26-16-8-15-25-48(37-43-19-9-5-10-20-43)50(52)38-44-21-11-6-12-22-44/h5-7,9-14,19-24,27-32,39,42,48,54H,1-4,8,15-18,25-26,33-38,40-41H2,(H3,62,64,67,68,69)/p+1
InChIKeyDOGXLNLAEKWHNW-UHFFFAOYSA-O
MW957.22 g/mol
LogP11.20
Rot. Bonds23

About N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide

N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide (PubChem CID 175903251) has the molecular formula C60H67FN5O5+ and a molecular weight of 957.22 g/mol. Its IUPAC name is N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide.

Molecular Properties

Compound NameN-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide
PubChem CID175903251
Molecular FormulaC60H67FN5O5+
Molecular Weight957.22 g/mol
Exact Mass956.51
IUPAC NameN-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide
SMILESO=C(CCC(=O)NC1=C(Cc2ccccc2)C(Cc2ccccc2)CCCCC1)NCCCCCCCCOc1ccc(CC2Nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)c[n+]3C2=O)cc1F
InChIInChI=1S/C60H66FN5O5/c61-51-39-46(41-54-60(70)66-42-55(47-28-30-49(67)31-29-47)63-53(59(66)65-54)40-45-23-13-7-14-24-45)27-32-56(51)71-36-18-4-2-1-3-17-35-62-57(68)33-34-58(69)64-52-26-16-8-15-25-48(37-43-19-9-5-10-20-43)50(52)38-44-21-11-6-12-22-44/h5-7,9-14,19-24,27-32,39,42,48,54H,1-4,8,15-18,25-26,33-38,40-41H2,(H3,62,64,67,68,69)/p+1
InChIKeyDOGXLNLAEKWHNW-UHFFFAOYSA-O
XLogP11.20
TPSA133.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.22
LogP ≤ 511.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide with MolForge

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Related Compounds

2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174061703
6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid
CID 154024306
6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174809286
8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 136611625
3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 174083852
2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174244222
8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174083732
6-(4-amino-3-fluorophenyl)-8-benzyl-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 175018274
2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 173381262
8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174082091
2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174045059
6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 173072707

Frequently Asked Questions

What is the IUPAC name of N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide?
The IUPAC name of N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide (CID 175903251) is N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide.
What is the SMILES notation for N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide?
The canonical SMILES for N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide is O=C(CCC(=O)NC1=C(Cc2ccccc2)C(Cc2ccccc2)CCCCC1)NCCCCCCCCOc1ccc(CC2Nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)c[n+]3C2=O)cc1F.
What is the InChIKey of N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide?
The InChIKey is DOGXLNLAEKWHNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H66FN5O5/c61-51-39-46(41-54-60(70)66-42-55(47-28-30-49(67)31-29-47)63-53(59(66)65-54)40-45-23-13-7-14-24-45)27-32-56(51)71-36-18-4-2-1-3-17-35-62-57(68)33-34-58(69)64-52-26-16-8-15-25-48(37-43-19-9-5-10-20-43)50(52)38-44-21-11-6-12-22-44/h5-7,9-14,19-24,27-32,39,42,48,54H,1-4,8,15-18,25-26,33-38,40-41H2,(H3,62,64,67,68,69)/p+1.
What are the key properties of N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide?
N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide has a molecular weight of 957.22 g/mol, XLogP of 11.20, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide is sourced from PubChem (CID 175903251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).