CID 89210694

C27H31BFN3O3 — CID 89210694

IUPAC—
SMILES[B]c1cc(C(C)OCC2(c3ccc(F)cc3)CCN(C(=O)OC(C)(C)C)CC2)c2nccnc2c1
InChIInChI=1S/C27H31BFN3O3/c1-18(22-15-20(28)16-23-24(22)31-12-11-30-23)34-17-27(19-5-7-21(29)8-6-19)9-13-32(14-10-27)25(33)35-26(2,3)4/h5-8,11-12,15-16,18H,9-10,13-14,17H2,1-4H3
InChIKeyZBJNPJIVUOAGHQ-UHFFFAOYSA-N
MW475.37 g/mol
LogP4.61
Rot. Bonds5

About CID 89210694

CID 89210694 (PubChem CID 89210694) has the molecular formula C27H31BFN3O3 and a molecular weight of 475.37 g/mol.

Molecular Properties

Compound NameCID 89210694
PubChem CID89210694
Molecular FormulaC27H31BFN3O3
Molecular Weight475.37 g/mol
Exact Mass475.24
IUPAC Name—
SMILES[B]c1cc(C(C)OCC2(c3ccc(F)cc3)CCN(C(=O)OC(C)(C)C)CC2)c2nccnc2c1
InChIInChI=1S/C27H31BFN3O3/c1-18(22-15-20(28)16-23-24(22)31-12-11-30-23)34-17-27(19-5-7-21(29)8-6-19)9-13-32(14-10-27)25(33)35-26(2,3)4/h5-8,11-12,15-16,18H,9-10,13-14,17H2,1-4H3
InChIKeyZBJNPJIVUOAGHQ-UHFFFAOYSA-N
XLogP4.61
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 89210694?
The IUPAC name of CID 89210694 (CID 89210694) is not available.
What is the SMILES notation for CID 89210694?
The canonical SMILES for CID 89210694 is [B]c1cc(C(C)OCC2(c3ccc(F)cc3)CCN(C(=O)OC(C)(C)C)CC2)c2nccnc2c1.
What is the InChIKey of CID 89210694?
The InChIKey is ZBJNPJIVUOAGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BFN3O3/c1-18(22-15-20(28)16-23-24(22)31-12-11-30-23)34-17-27(19-5-7-21(29)8-6-19)9-13-32(14-10-27)25(33)35-26(2,3)4/h5-8,11-12,15-16,18H,9-10,13-14,17H2,1-4H3.
What are the key properties of CID 89210694?
CID 89210694 has a molecular weight of 475.37 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89210694 is sourced from PubChem (CID 89210694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).