(25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene

C39H57F2N7O5 — CID 142307253

IUPAC(25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene
SMILESCC(C)CC1NC(=O)c2ccc(F)cc2OC/C(N)=C/N(N)CCCCCCCCNC(=O)CN(C)C(=O)C2CC(F)CN2C1=O.Cc1ccccc1
InChIInChI=1S/C32H49F2N7O5.C7H8/c1-21(2)14-26-31(44)41-17-23(34)15-27(41)32(45)39(3)19-29(42)37-12-8-6-4-5-7-9-13-40(36)18-24(35)20-46-28-16-22(33)10-11-25(28)30(43)38-26;1-7-5-3-2-4-6-7/h10-11,16,18,21,23,26-27H,4-9,12-15,17,19-20,35-36H2,1-3H3,(H,37,42)(H,38,43);2-6H,1H3/b24-18-;
InChIKeyVATIGWIIZSCMBL-XWASNXTISA-N
MW741.93 g/mol
LogP4.19
Rot. Bonds2

About (25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene

(25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene (PubChem CID 142307253) has the molecular formula C39H57F2N7O5 and a molecular weight of 741.93 g/mol. Its IUPAC name is (25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene.

Molecular Properties

Compound Name(25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene
PubChem CID142307253
Molecular FormulaC39H57F2N7O5
Molecular Weight741.93 g/mol
Exact Mass741.44
IUPAC Name(25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene
SMILESCC(C)CC1NC(=O)c2ccc(F)cc2OC/C(N)=C/N(N)CCCCCCCCNC(=O)CN(C)C(=O)C2CC(F)CN2C1=O.Cc1ccccc1
InChIInChI=1S/C32H49F2N7O5.C7H8/c1-21(2)14-26-31(44)41-17-23(34)15-27(41)32(45)39(3)19-29(42)37-12-8-6-4-5-7-9-13-40(36)18-24(35)20-46-28-16-22(33)10-11-25(28)30(43)38-26;1-7-5-3-2-4-6-7/h10-11,16,18,21,23,26-27H,4-9,12-15,17,19-20,35-36H2,1-3H3,(H,37,42)(H,38,43);2-6H,1H3/b24-18-;
InChIKeyVATIGWIIZSCMBL-XWASNXTISA-N
XLogP4.19
TPSA163.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.93
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene?
The IUPAC name of (25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene (CID 142307253) is (25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene.
What is the SMILES notation for (25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene?
The canonical SMILES for (25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene is CC(C)CC1NC(=O)c2ccc(F)cc2OC/C(N)=C/N(N)CCCCCCCCNC(=O)CN(C)C(=O)C2CC(F)CN2C1=O.Cc1ccccc1.
What is the InChIKey of (25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene?
The InChIKey is VATIGWIIZSCMBL-XWASNXTISA-N. The full InChI is InChI=1S/C32H49F2N7O5.C7H8/c1-21(2)14-26-31(44)41-17-23(34)15-27(41)32(45)39(3)19-29(42)37-12-8-6-4-5-7-9-13-40(36)18-24(35)20-46-28-16-22(33)10-11-25(28)30(43)38-26;1-7-5-3-2-4-6-7/h10-11,16,18,21,23,26-27H,4-9,12-15,17,19-20,35-36H2,1-3H3,(H,37,42)(H,38,43);2-6H,1H3/b24-18-;.
What are the key properties of (25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene?
(25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene has a molecular weight of 741.93 g/mol, XLogP of 4.19, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (25Z)-24,26-diamino-8,31-difluoro-12-methyl-4-(2-methylpropyl)-28-oxa-3,6,12,15,24-pentazatricyclo[27.4.0.06,10]tritriaconta-1(29),25,30,32-tetraene-2,5,11,14-tetrone;toluene is sourced from PubChem (CID 142307253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).