CID 158780243

C59H62BF4N6O11 — CID 158780243

IUPAC—
SMILESC.COC(=O)C1CC(=O)NC1c1cccc(F)c1.N[C@H]1CC(=O)NC1c1cccc(F)c1.O=C1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)N1.OCc1ccccc1.[B]
InChIInChI=1S/C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.CH4.B/c19-14-8-4-7-13(9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-5-2-1-3-6-12;1-17-12(16)9-6-10(15)14-11(9)7-3-2-4-8(13)5-7;12-7-3-1-2-6(4-7)10-8(11(15)16)5-9(14)13-10;11-7-3-1-2-6(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;1H4;/t15-,17+;;8-,10+;8-,10?;;;/m0.00.../s1
InChIKeyIZGWASGKICGKSH-HWQVLKRCSA-N
MW1117.98 g/mol
LogP7.09
Rot. Bonds10

About CID 158780243

CID 158780243 (PubChem CID 158780243) has the molecular formula C59H62BF4N6O11 and a molecular weight of 1117.98 g/mol.

Molecular Properties

Compound NameCID 158780243
PubChem CID158780243
Molecular FormulaC59H62BF4N6O11
Molecular Weight1117.98 g/mol
Exact Mass1117.45
IUPAC Name—
SMILESC.COC(=O)C1CC(=O)NC1c1cccc(F)c1.N[C@H]1CC(=O)NC1c1cccc(F)c1.O=C1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)N1.OCc1ccccc1.[B]
InChIInChI=1S/C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.CH4.B/c19-14-8-4-7-13(9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-5-2-1-3-6-12;1-17-12(16)9-6-10(15)14-11(9)7-3-2-4-8(13)5-7;12-7-3-1-2-6(4-7)10-8(11(15)16)5-9(14)13-10;11-7-3-1-2-6(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;1H4;/t15-,17+;;8-,10+;8-,10?;;;/m0.00.../s1
InChIKeyIZGWASGKICGKSH-HWQVLKRCSA-N
XLogP7.09
TPSA264.58 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.98
LogP ≤ 57.09
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 158780243?
The IUPAC name of CID 158780243 (CID 158780243) is not available.
What is the SMILES notation for CID 158780243?
The canonical SMILES for CID 158780243 is C.COC(=O)C1CC(=O)NC1c1cccc(F)c1.N[C@H]1CC(=O)NC1c1cccc(F)c1.O=C1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)N1.OCc1ccccc1.[B].
What is the InChIKey of CID 158780243?
The InChIKey is IZGWASGKICGKSH-HWQVLKRCSA-N. The full InChI is InChI=1S/C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.CH4.B/c19-14-8-4-7-13(9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-5-2-1-3-6-12;1-17-12(16)9-6-10(15)14-11(9)7-3-2-4-8(13)5-7;12-7-3-1-2-6(4-7)10-8(11(15)16)5-9(14)13-10;11-7-3-1-2-6(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;1H4;/t15-,17+;;8-,10+;8-,10?;;;/m0.00.../s1.
What are the key properties of CID 158780243?
CID 158780243 has a molecular weight of 1117.98 g/mol, XLogP of 7.09, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158780243 is sourced from PubChem (CID 158780243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).