CID 166076400

C28H24BF2N5O2 — CID 166076400

IUPAC—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(CCC3(C#N)CC3)c(N)c2/C=N/C)cc1F
InChIInChI=1S/C28H24BF2N5O2/c1-34-13-20-18(5-4-16(24(20)33)6-7-27(15-32)8-9-27)17-11-22(30)21(23(31)12-17)14-36-26(37)19-3-2-10-35-25(19)28(36,29)38/h2-5,10-13,38H,6-9,14,33H2,1H3/b34-13+
InChIKeyXVKFQVMXZNWNAL-RPUDKEGQSA-N
MW511.34 g/mol
LogP3.82
Rot. Bonds7

About CID 166076400

CID 166076400 (PubChem CID 166076400) has the molecular formula C28H24BF2N5O2 and a molecular weight of 511.34 g/mol.

Molecular Properties

Compound NameCID 166076400
PubChem CID166076400
Molecular FormulaC28H24BF2N5O2
Molecular Weight511.34 g/mol
Exact Mass511.20
IUPAC Name—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(CCC3(C#N)CC3)c(N)c2/C=N/C)cc1F
InChIInChI=1S/C28H24BF2N5O2/c1-34-13-20-18(5-4-16(24(20)33)6-7-27(15-32)8-9-27)17-11-22(30)21(23(31)12-17)14-36-26(37)19-3-2-10-35-25(19)28(36,29)38/h2-5,10-13,38H,6-9,14,33H2,1H3/b34-13+
InChIKeyXVKFQVMXZNWNAL-RPUDKEGQSA-N
XLogP3.82
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.34
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 166076400 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 166076400?
The IUPAC name of CID 166076400 (CID 166076400) is not available.
What is the SMILES notation for CID 166076400?
The canonical SMILES for CID 166076400 is [B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(CCC3(C#N)CC3)c(N)c2/C=N/C)cc1F.
What is the InChIKey of CID 166076400?
The InChIKey is XVKFQVMXZNWNAL-RPUDKEGQSA-N. The full InChI is InChI=1S/C28H24BF2N5O2/c1-34-13-20-18(5-4-16(24(20)33)6-7-27(15-32)8-9-27)17-11-22(30)21(23(31)12-17)14-36-26(37)19-3-2-10-35-25(19)28(36,29)38/h2-5,10-13,38H,6-9,14,33H2,1H3/b34-13+.
What are the key properties of CID 166076400?
CID 166076400 has a molecular weight of 511.34 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076400 is sourced from PubChem (CID 166076400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).