6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one

C41H45FN8O5 — CID 137131673

IUPAC6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)c4ccc(CCc5c[nH]c6c5C(=O)/N=C(/N)CCC6C)cc4)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C41H45FN8O5/c1-23(2)30-19-31(34(52)20-33(30)51)38-46-47-41(55)50(38)29-12-11-28(32(42)18-29)22-48-14-16-49(17-15-48)40(54)26-8-5-25(6-9-26)7-10-27-21-44-37-24(3)4-13-35(43)45-39(53)36(27)37/h5-6,8-9,11-12,18-21,23-24,44,51-52H,4,7,10,13-17,22H2,1-3H3,(H,47,55)(H2,43,45,53)
InChIKeySBPUCEJXTWHPNH-UHFFFAOYSA-N
MW748.86 g/mol
LogP5.37
Rot. Bonds9

About 6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one

6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one (PubChem CID 137131673) has the molecular formula C41H45FN8O5 and a molecular weight of 748.86 g/mol. Its IUPAC name is 6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one.

Molecular Properties

Compound Name6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one
PubChem CID137131673
Molecular FormulaC41H45FN8O5
Molecular Weight748.86 g/mol
Exact Mass748.35
IUPAC Name6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)c4ccc(CCc5c[nH]c6c5C(=O)/N=C(/N)CCC6C)cc4)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C41H45FN8O5/c1-23(2)30-19-31(34(52)20-33(30)51)38-46-47-41(55)50(38)29-12-11-28(32(42)18-29)22-48-14-16-49(17-15-48)40(54)26-8-5-25(6-9-26)7-10-27-21-44-37-24(3)4-13-35(43)45-39(53)36(27)37/h5-6,8-9,11-12,18-21,23-24,44,51-52H,4,7,10,13-17,22H2,1-3H3,(H,47,55)(H2,43,45,53)
InChIKeySBPUCEJXTWHPNH-UHFFFAOYSA-N
XLogP5.37
TPSA185.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.86
LogP ≤ 55.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one?
The IUPAC name of 6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one (CID 137131673) is 6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one.
What is the SMILES notation for 6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one?
The canonical SMILES for 6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)c4ccc(CCc5c[nH]c6c5C(=O)/N=C(/N)CCC6C)cc4)CC3)c(F)c2)c(O)cc1O.
What is the InChIKey of 6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one?
The InChIKey is SBPUCEJXTWHPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN8O5/c1-23(2)30-19-31(34(52)20-33(30)51)38-46-47-41(55)50(38)29-12-11-28(32(42)18-29)22-48-14-16-49(17-15-48)40(54)26-8-5-25(6-9-26)7-10-27-21-44-37-24(3)4-13-35(43)45-39(53)36(27)37/h5-6,8-9,11-12,18-21,23-24,44,51-52H,4,7,10,13-17,22H2,1-3H3,(H,47,55)(H2,43,45,53).
What are the key properties of 6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one?
6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one has a molecular weight of 748.86 g/mol, XLogP of 5.37, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carbonyl]phenyl]ethyl]-9-methyl-1,7,8,9-tetrahydropyrrolo[3,2-c]azocin-4-one is sourced from PubChem (CID 137131673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).