CID 159266264

C51H64BBrF4N18O8 — CID 159266264

IUPAC—
SMILESCc1nc(N2CCC3(CCC[C@H]3N)CC2)n2ccnc2c1-c1ccc2c(c1)OC(F)(F)O2.Cc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)n2ccnc2c1Br.N/N=N/N=N/N=N/N.OB(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H25F2N5O2.C21H30BrN5O2.C7H5BF2O4.H4N8/c1-14-19(15-4-5-16-17(13-15)32-23(24,25)31-16)20-27-9-12-30(20)21(28-14)29-10-7-22(8-11-29)6-2-3-18(22)26;1-14-16(22)17-23-10-13-27(17)18(24-14)26-11-8-21(9-12-26)7-5-6-15(21)25-19(28)29-20(2,3)4;9-7(10)13-5-2-1-4(8(11)12)3-6(5)14-7;1-3-5-7-8-6-4-2/h4-5,9,12-13,18H,2-3,6-8,10-11,26H2,1H3;10,13,15H,5-9,11-12H2,1-4H3,(H,25,28);1-3,11-12H;(H2,1,4,5,8)(H2,2,3,6,7)/t18-;15-;;/m11../s1
InChIKeyKXDHJYWMYNGGBZ-ZCUFEFMESA-N
MW1223.90 g/mol
LogP8.20
Rot. Bonds7

About CID 159266264

CID 159266264 (PubChem CID 159266264) has the molecular formula C51H64BBrF4N18O8 and a molecular weight of 1223.90 g/mol.

Molecular Properties

Compound NameCID 159266264
PubChem CID159266264
Molecular FormulaC51H64BBrF4N18O8
Molecular Weight1223.90 g/mol
Exact Mass1222.44
IUPAC Name—
SMILESCc1nc(N2CCC3(CCC[C@H]3N)CC2)n2ccnc2c1-c1ccc2c(c1)OC(F)(F)O2.Cc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)n2ccnc2c1Br.N/N=N/N=N/N=N/N.OB(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H25F2N5O2.C21H30BrN5O2.C7H5BF2O4.H4N8/c1-14-19(15-4-5-16-17(13-15)32-23(24,25)31-16)20-27-9-12-30(20)21(28-14)29-10-7-22(8-11-29)6-2-3-18(22)26;1-14-16(22)17-23-10-13-27(17)18(24-14)26-11-8-21(9-12-26)7-5-6-15(21)25-19(28)29-20(2,3)4;9-7(10)13-5-2-1-4(8(11)12)3-6(5)14-7;1-3-5-7-8-6-4-2/h4-5,9,12-13,18H,2-3,6-8,10-11,26H2,1H3;10,13,15H,5-9,11-12H2,1-4H3,(H,25,28);1-3,11-12H;(H2,1,4,5,8)(H2,2,3,6,7)/t18-;15-;;/m11../s1
InChIKeyKXDHJYWMYNGGBZ-ZCUFEFMESA-N
XLogP8.20
TPSA334.79 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001223.90
LogP ≤ 58.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159266264?
The IUPAC name of CID 159266264 (CID 159266264) is not available.
What is the SMILES notation for CID 159266264?
The canonical SMILES for CID 159266264 is Cc1nc(N2CCC3(CCC[C@H]3N)CC2)n2ccnc2c1-c1ccc2c(c1)OC(F)(F)O2.Cc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)n2ccnc2c1Br.N/N=N/N=N/N=N/N.OB(O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of CID 159266264?
The InChIKey is KXDHJYWMYNGGBZ-ZCUFEFMESA-N. The full InChI is InChI=1S/C23H25F2N5O2.C21H30BrN5O2.C7H5BF2O4.H4N8/c1-14-19(15-4-5-16-17(13-15)32-23(24,25)31-16)20-27-9-12-30(20)21(28-14)29-10-7-22(8-11-29)6-2-3-18(22)26;1-14-16(22)17-23-10-13-27(17)18(24-14)26-11-8-21(9-12-26)7-5-6-15(21)25-19(28)29-20(2,3)4;9-7(10)13-5-2-1-4(8(11)12)3-6(5)14-7;1-3-5-7-8-6-4-2/h4-5,9,12-13,18H,2-3,6-8,10-11,26H2,1H3;10,13,15H,5-9,11-12H2,1-4H3,(H,25,28);1-3,11-12H;(H2,1,4,5,8)(H2,2,3,6,7)/t18-;15-;;/m11../s1.
What are the key properties of CID 159266264?
CID 159266264 has a molecular weight of 1223.90 g/mol, XLogP of 8.20, 7 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159266264 is sourced from PubChem (CID 159266264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).