CID 175616533

C26H22B2F2N4O3 — CID 175616533

IUPAC—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OC[C@@H](C)OC)c3nn(C)cc23)cc1F
InChIInChI=1S/C26H22B2F2N4O3/c1-14(36-3)13-37-22-7-6-16(18-11-33(2)32-23(18)22)15-9-20(29)19(21(30)10-15)12-34-25(35)17-5-4-8-31-24(17)26(34,27)28/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1
InChIKeyZNHYXURWVBIIBL-CQSZACIVSA-N
MW498.11 g/mol
LogP3.43
Rot. Bonds7

About CID 175616533

CID 175616533 (PubChem CID 175616533) has the molecular formula C26H22B2F2N4O3 and a molecular weight of 498.11 g/mol.

Molecular Properties

Compound NameCID 175616533
PubChem CID175616533
Molecular FormulaC26H22B2F2N4O3
Molecular Weight498.11 g/mol
Exact Mass498.18
IUPAC Name—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OC[C@@H](C)OC)c3nn(C)cc23)cc1F
InChIInChI=1S/C26H22B2F2N4O3/c1-14(36-3)13-37-22-7-6-16(18-11-33(2)32-23(18)22)15-9-20(29)19(21(30)10-15)12-34-25(35)17-5-4-8-31-24(17)26(34,27)28/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1
InChIKeyZNHYXURWVBIIBL-CQSZACIVSA-N
XLogP3.43
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.11
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 175616533?
The IUPAC name of CID 175616533 (CID 175616533) is not available.
What is the SMILES notation for CID 175616533?
The canonical SMILES for CID 175616533 is [B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OC[C@@H](C)OC)c3nn(C)cc23)cc1F.
What is the InChIKey of CID 175616533?
The InChIKey is ZNHYXURWVBIIBL-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22B2F2N4O3/c1-14(36-3)13-37-22-7-6-16(18-11-33(2)32-23(18)22)15-9-20(29)19(21(30)10-15)12-34-25(35)17-5-4-8-31-24(17)26(34,27)28/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1.
What are the key properties of CID 175616533?
CID 175616533 has a molecular weight of 498.11 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175616533 is sourced from PubChem (CID 175616533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).