CID 124769108

C25H31FN2O6 — CID 124769108

IUPAC—
SMILESO=C(N/N=C\c1ccccc1F)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C25H31FN2O6/c26-17-10-4-3-9-16(17)15-27-28-22(29)20-18-19(32-24(31-18)11-5-1-6-12-24)21-23(30-20)34-25(33-21)13-7-2-8-14-25/h3-4,9-10,15,18-21,23H,1-2,5-8,11-14H2,(H,28,29)/b27-15-/t18-,19-,20+,21+,23+/m0/s1
InChIKeyGPGJEJUNCOOXHD-RALAODDYSA-N
MW474.53 g/mol
LogP3.52
Rot. Bonds3

About CID 124769108

CID 124769108 (PubChem CID 124769108) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol.

Molecular Properties

Compound NameCID 124769108
PubChem CID124769108
Molecular FormulaC25H31FN2O6
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name—
SMILESO=C(N/N=C\c1ccccc1F)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C25H31FN2O6/c26-17-10-4-3-9-16(17)15-27-28-22(29)20-18-19(32-24(31-18)11-5-1-6-12-24)21-23(30-20)34-25(33-21)13-7-2-8-14-25/h3-4,9-10,15,18-21,23H,1-2,5-8,11-14H2,(H,28,29)/b27-15-/t18-,19-,20+,21+,23+/m0/s1
InChIKeyGPGJEJUNCOOXHD-RALAODDYSA-N
XLogP3.52
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 124769108?
The IUPAC name of CID 124769108 (CID 124769108) is not available.
What is the SMILES notation for CID 124769108?
The canonical SMILES for CID 124769108 is O=C(N/N=C\c1ccccc1F)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of CID 124769108?
The InChIKey is GPGJEJUNCOOXHD-RALAODDYSA-N. The full InChI is InChI=1S/C25H31FN2O6/c26-17-10-4-3-9-16(17)15-27-28-22(29)20-18-19(32-24(31-18)11-5-1-6-12-24)21-23(30-20)34-25(33-21)13-7-2-8-14-25/h3-4,9-10,15,18-21,23H,1-2,5-8,11-14H2,(H,28,29)/b27-15-/t18-,19-,20+,21+,23+/m0/s1.
What are the key properties of CID 124769108?
CID 124769108 has a molecular weight of 474.53 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124769108 is sourced from PubChem (CID 124769108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).