tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate

C40H47FN4O4 — CID 159196455

IUPACtert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate
SMILESCc1ccc(-c2cn3c(O)c(Cc4ccc(OCCCCCCCCNC(=O)OC(C)(C)C)c(F)c4)nc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C40H47FN4O4/c1-28-16-19-31(20-17-28)35-27-45-37(33(43-35)25-29-14-10-9-11-15-29)44-34(38(45)46)26-30-18-21-36(32(41)24-30)48-23-13-8-6-5-7-12-22-42-39(47)49-40(2,3)4/h9-11,14-21,24,27,46H,5-8,12-13,22-23,25-26H2,1-4H3,(H,42,47)
InChIKeyUVTUXMKEHCKRIF-UHFFFAOYSA-N
MW666.84 g/mol
LogP8.98
Rot. Bonds15

About tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate

tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate (PubChem CID 159196455) has the molecular formula C40H47FN4O4 and a molecular weight of 666.84 g/mol. Its IUPAC name is tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate
PubChem CID159196455
Molecular FormulaC40H47FN4O4
Molecular Weight666.84 g/mol
Exact Mass666.36
IUPAC Nametert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate
SMILESCc1ccc(-c2cn3c(O)c(Cc4ccc(OCCCCCCCCNC(=O)OC(C)(C)C)c(F)c4)nc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C40H47FN4O4/c1-28-16-19-31(20-17-28)35-27-45-37(33(43-35)25-29-14-10-9-11-15-29)44-34(38(45)46)26-30-18-21-36(32(41)24-30)48-23-13-8-6-5-7-12-22-42-39(47)49-40(2,3)4/h9-11,14-21,24,27,46H,5-8,12-13,22-23,25-26H2,1-4H3,(H,42,47)
InChIKeyUVTUXMKEHCKRIF-UHFFFAOYSA-N
XLogP8.98
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate
CID 137283519
N-[6-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]hexyl]acetamide
CID 137283505
N-[6-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexyl]acetamide;N-[6-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]hexyl]acetamide;N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]acetamide
CID 162220722
2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol
CID 150335049
8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol
CID 135445694
sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate
CID 137316683
tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate
CID 137316658
8-benzyl-2-[(2,4-difluorophenyl)methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
CID 136859305
8-benzyl-2-[(4-ethylphenyl)methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
CID 135934880
8-benzyl-2-[(4-bromophenyl)methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
CID 136879455
tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate
CID 175150532
8-benzyl-2-[(2-methoxypyrimidin-5-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-ol
CID 137230838

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate?
The IUPAC name of tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate (CID 159196455) is tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate?
The canonical SMILES for tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate is Cc1ccc(-c2cn3c(O)c(Cc4ccc(OCCCCCCCCNC(=O)OC(C)(C)C)c(F)c4)nc3c(Cc3ccccc3)n2)cc1.
What is the InChIKey of tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate?
The InChIKey is UVTUXMKEHCKRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN4O4/c1-28-16-19-31(20-17-28)35-27-45-37(33(43-35)25-29-14-10-9-11-15-29)44-34(38(45)46)26-30-18-21-36(32(41)24-30)48-23-13-8-6-5-7-12-22-42-39(47)49-40(2,3)4/h9-11,14-21,24,27,46H,5-8,12-13,22-23,25-26H2,1-4H3,(H,42,47).
What are the key properties of tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate?
tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate has a molecular weight of 666.84 g/mol, XLogP of 8.98, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]carbamate is sourced from PubChem (CID 159196455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).