CID 140889359

C27H35BFN4O6 — CID 140889359

IUPAC—
SMILESCN(C)CCN(C(=O)OC(C)(C)C)c1cc(F)cc(-c2ccnc3c2cc(O[B]O)n3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H35BFN4O6/c1-26(2,3)37-24(34)32(12-11-31(7)8)19-14-17(13-18(29)15-19)20-9-10-30-23-21(20)16-22(39-28-36)33(23)25(35)38-27(4,5)6/h9-10,13-16,36H,11-12H2,1-8H3
InChIKeyQFQALVYWYDGZTE-UHFFFAOYSA-N
MW541.41 g/mol
LogP4.83
Rot. Bonds7

About CID 140889359

CID 140889359 (PubChem CID 140889359) has the molecular formula C27H35BFN4O6 and a molecular weight of 541.41 g/mol.

Molecular Properties

Compound NameCID 140889359
PubChem CID140889359
Molecular FormulaC27H35BFN4O6
Molecular Weight541.41 g/mol
Exact Mass541.26
IUPAC Name—
SMILESCN(C)CCN(C(=O)OC(C)(C)C)c1cc(F)cc(-c2ccnc3c2cc(O[B]O)n3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H35BFN4O6/c1-26(2,3)37-24(34)32(12-11-31(7)8)19-14-17(13-18(29)15-19)20-9-10-30-23-21(20)16-22(39-28-36)33(23)25(35)38-27(4,5)6/h9-10,13-16,36H,11-12H2,1-8H3
InChIKeyQFQALVYWYDGZTE-UHFFFAOYSA-N
XLogP4.83
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 140889359?
The IUPAC name of CID 140889359 (CID 140889359) is not available.
What is the SMILES notation for CID 140889359?
The canonical SMILES for CID 140889359 is CN(C)CCN(C(=O)OC(C)(C)C)c1cc(F)cc(-c2ccnc3c2cc(O[B]O)n3C(=O)OC(C)(C)C)c1.
What is the InChIKey of CID 140889359?
The InChIKey is QFQALVYWYDGZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BFN4O6/c1-26(2,3)37-24(34)32(12-11-31(7)8)19-14-17(13-18(29)15-19)20-9-10-30-23-21(20)16-22(39-28-36)33(23)25(35)38-27(4,5)6/h9-10,13-16,36H,11-12H2,1-8H3.
What are the key properties of CID 140889359?
CID 140889359 has a molecular weight of 541.41 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140889359 is sourced from PubChem (CID 140889359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).