CID 159343185

C45H45BF9N12O6 — CID 159343185

IUPAC—
SMILESC.C[C@H](F)[C@H]1COC(=O)N1c1ccnc(F)n1.C[C@H](N)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2.[B]
InChIInChI=1S/C22H20F4N6O3.C13H12F3N3O.C9H9F2N3O2.CH4.B/c1-11(23)15-8-35-21(33)32(15)18-5-6-27-20(30-18)29-12(2)19-16-9-34-17-7-13(22(24,25)26)3-4-14(17)31(16)10-28-19;1-7(17)12-10-5-20-11-4-8(13(14,15)16)2-3-9(11)19(10)6-18-12;1-5(10)6-4-16-9(15)14(6)7-2-3-12-8(11)13-7;;/h3-7,10-12,15H,8-9H2,1-2H3,(H,27,29,30);2-4,6-7H,5,17H2,1H3;2-3,5-6H,4H2,1H3;1H4;/t11-,12-,15+;7-;5-,6+;;/m000../s1
InChIKeyVAZYVMDIAXMKRS-QZONRLMPSA-N
MW1031.73 g/mol
LogP8.79
Rot. Bonds8

About CID 159343185

CID 159343185 (PubChem CID 159343185) has the molecular formula C45H45BF9N12O6 and a molecular weight of 1031.73 g/mol.

Molecular Properties

Compound NameCID 159343185
PubChem CID159343185
Molecular FormulaC45H45BF9N12O6
Molecular Weight1031.73 g/mol
Exact Mass1031.35
IUPAC Name—
SMILESC.C[C@H](F)[C@H]1COC(=O)N1c1ccnc(F)n1.C[C@H](N)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2.[B]
InChIInChI=1S/C22H20F4N6O3.C13H12F3N3O.C9H9F2N3O2.CH4.B/c1-11(23)15-8-35-21(33)32(15)18-5-6-27-20(30-18)29-12(2)19-16-9-34-17-7-13(22(24,25)26)3-4-14(17)31(16)10-28-19;1-7(17)12-10-5-20-11-4-8(13(14,15)16)2-3-9(11)19(10)6-18-12;1-5(10)6-4-16-9(15)14(6)7-2-3-12-8(11)13-7;;/h3-7,10-12,15H,8-9H2,1-2H3,(H,27,29,30);2-4,6-7H,5,17H2,1H3;2-3,5-6H,4H2,1H3;1H4;/t11-,12-,15+;7-;5-,6+;;/m000../s1
InChIKeyVAZYVMDIAXMKRS-QZONRLMPSA-N
XLogP8.79
TPSA202.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.73
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159343185?
The IUPAC name of CID 159343185 (CID 159343185) is not available.
What is the SMILES notation for CID 159343185?
The canonical SMILES for CID 159343185 is C.C[C@H](F)[C@H]1COC(=O)N1c1ccnc(F)n1.C[C@H](N)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2.[B].
What is the InChIKey of CID 159343185?
The InChIKey is VAZYVMDIAXMKRS-QZONRLMPSA-N. The full InChI is InChI=1S/C22H20F4N6O3.C13H12F3N3O.C9H9F2N3O2.CH4.B/c1-11(23)15-8-35-21(33)32(15)18-5-6-27-20(30-18)29-12(2)19-16-9-34-17-7-13(22(24,25)26)3-4-14(17)31(16)10-28-19;1-7(17)12-10-5-20-11-4-8(13(14,15)16)2-3-9(11)19(10)6-18-12;1-5(10)6-4-16-9(15)14(6)7-2-3-12-8(11)13-7;;/h3-7,10-12,15H,8-9H2,1-2H3,(H,27,29,30);2-4,6-7H,5,17H2,1H3;2-3,5-6H,4H2,1H3;1H4;/t11-,12-,15+;7-;5-,6+;;/m000../s1.
What are the key properties of CID 159343185?
CID 159343185 has a molecular weight of 1031.73 g/mol, XLogP of 8.79, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159343185 is sourced from PubChem (CID 159343185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).