CID 164980285

C58H58BF4N6O11 — CID 164980285

IUPAC—
SMILESCOC(=O)C1CC(=O)NC1c1ccc(F)cc1.N[C@H]1CC(=O)NC1c1ccc(F)cc1.O=C1C[C@H](C(=O)O)C(c2ccc(F)cc2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)N1.OCc1ccccc1.[B]
InChIInChI=1S/C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.B/c19-14-8-6-13(7-9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-4-2-1-3-5-12;1-17-12(16)9-6-10(15)14-11(9)7-2-4-8(13)5-3-7;12-7-3-1-6(2-4-7)10-8(11(15)16)5-9(14)13-10;11-7-3-1-6(2-4-7)10-8(12)5-9(14)13-10;8-6-7-4-2-1-3-5-7;/h1-9,15,17H,10-11H2,(H,20,23)(H,21,22);2-5,9,11H,6H2,1H3,(H,14,15);1-4,8,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;/t15-,17+;;2*8-,10?;;/m0.00../s1
InChIKeyPLHHJNAYFMNZJN-RWZOGLNUSA-N
MW1101.94 g/mol
LogP6.46
Rot. Bonds10

About CID 164980285

CID 164980285 (PubChem CID 164980285) has the molecular formula C58H58BF4N6O11 and a molecular weight of 1101.94 g/mol.

Molecular Properties

Compound NameCID 164980285
PubChem CID164980285
Molecular FormulaC58H58BF4N6O11
Molecular Weight1101.94 g/mol
Exact Mass1101.42
IUPAC Name—
SMILESCOC(=O)C1CC(=O)NC1c1ccc(F)cc1.N[C@H]1CC(=O)NC1c1ccc(F)cc1.O=C1C[C@H](C(=O)O)C(c2ccc(F)cc2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)N1.OCc1ccccc1.[B]
InChIInChI=1S/C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.B/c19-14-8-6-13(7-9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-4-2-1-3-5-12;1-17-12(16)9-6-10(15)14-11(9)7-2-4-8(13)5-3-7;12-7-3-1-6(2-4-7)10-8(11(15)16)5-9(14)13-10;11-7-3-1-6(2-4-7)10-8(12)5-9(14)13-10;8-6-7-4-2-1-3-5-7;/h1-9,15,17H,10-11H2,(H,20,23)(H,21,22);2-5,9,11H,6H2,1H3,(H,14,15);1-4,8,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;/t15-,17+;;2*8-,10?;;/m0.00../s1
InChIKeyPLHHJNAYFMNZJN-RWZOGLNUSA-N
XLogP6.46
TPSA264.58 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001101.94
LogP ≤ 56.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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 164980285?
The IUPAC name of CID 164980285 (CID 164980285) is not available.
What is the SMILES notation for CID 164980285?
The canonical SMILES for CID 164980285 is COC(=O)C1CC(=O)NC1c1ccc(F)cc1.N[C@H]1CC(=O)NC1c1ccc(F)cc1.O=C1C[C@H](C(=O)O)C(c2ccc(F)cc2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)N1.OCc1ccccc1.[B].
What is the InChIKey of CID 164980285?
The InChIKey is PLHHJNAYFMNZJN-RWZOGLNUSA-N. The full InChI is InChI=1S/C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.B/c19-14-8-6-13(7-9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-4-2-1-3-5-12;1-17-12(16)9-6-10(15)14-11(9)7-2-4-8(13)5-3-7;12-7-3-1-6(2-4-7)10-8(11(15)16)5-9(14)13-10;11-7-3-1-6(2-4-7)10-8(12)5-9(14)13-10;8-6-7-4-2-1-3-5-7;/h1-9,15,17H,10-11H2,(H,20,23)(H,21,22);2-5,9,11H,6H2,1H3,(H,14,15);1-4,8,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;/t15-,17+;;2*8-,10?;;/m0.00../s1.
What are the key properties of CID 164980285?
CID 164980285 has a molecular weight of 1101.94 g/mol, XLogP of 6.46, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164980285 is sourced from PubChem (CID 164980285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).