CID 166076513

C27H28B2F2N4O2 — CID 166076513

IUPAC—
SMILES[B]C([B])(c1ncccc1C=O)N(C)Cc1c(F)cc(-c2ccc(F)c(N)c2/C=N/C)cc1OCC(C)C
InChIInChI=1S/C27H28B2F2N4O2/c1-16(2)15-37-24-11-18(19-7-8-22(30)25(32)20(19)12-33-3)10-23(31)21(24)13-35(4)27(28,29)26-17(14-36)6-5-9-34-26/h5-12,14,16H,13,15,32H2,1-4H3/b33-12+
InChIKeyWTIAXVOZJGHQRY-RVDKCFQWSA-N
MW500.17 g/mol
LogP4.08
Rot. Bonds10

About CID 166076513

CID 166076513 (PubChem CID 166076513) has the molecular formula C27H28B2F2N4O2 and a molecular weight of 500.17 g/mol.

Molecular Properties

Compound NameCID 166076513
PubChem CID166076513
Molecular FormulaC27H28B2F2N4O2
Molecular Weight500.17 g/mol
Exact Mass500.24
IUPAC Name—
SMILES[B]C([B])(c1ncccc1C=O)N(C)Cc1c(F)cc(-c2ccc(F)c(N)c2/C=N/C)cc1OCC(C)C
InChIInChI=1S/C27H28B2F2N4O2/c1-16(2)15-37-24-11-18(19-7-8-22(30)25(32)20(19)12-33-3)10-23(31)21(24)13-35(4)27(28,29)26-17(14-36)6-5-9-34-26/h5-12,14,16H,13,15,32H2,1-4H3/b33-12+
InChIKeyWTIAXVOZJGHQRY-RVDKCFQWSA-N
XLogP4.08
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.17
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166076513?
The IUPAC name of CID 166076513 (CID 166076513) is not available.
What is the SMILES notation for CID 166076513?
The canonical SMILES for CID 166076513 is [B]C([B])(c1ncccc1C=O)N(C)Cc1c(F)cc(-c2ccc(F)c(N)c2/C=N/C)cc1OCC(C)C.
What is the InChIKey of CID 166076513?
The InChIKey is WTIAXVOZJGHQRY-RVDKCFQWSA-N. The full InChI is InChI=1S/C27H28B2F2N4O2/c1-16(2)15-37-24-11-18(19-7-8-22(30)25(32)20(19)12-33-3)10-23(31)21(24)13-35(4)27(28,29)26-17(14-36)6-5-9-34-26/h5-12,14,16H,13,15,32H2,1-4H3/b33-12+.
What are the key properties of CID 166076513?
CID 166076513 has a molecular weight of 500.17 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076513 is sourced from PubChem (CID 166076513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).