CID 166076390

C23H19B2FN4O — CID 166076390

IUPAC—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1ccc(-c2cc(C)c(N)c(/C=N/C)c2)cc1F
InChIInChI=1S/C23H19B2FN4O/c1-13-8-16(9-17(11-28-2)20(13)27)14-5-6-15(19(26)10-14)12-30-22(31)18-4-3-7-29-21(18)23(30,24)25/h3-11H,12,27H2,1-2H3/b28-11+
InChIKeyDBRWDRVKBJCSMA-IPBVOBEMSA-N
MW408.05 g/mol
LogP2.93
Rot. Bonds4

About CID 166076390

CID 166076390 (PubChem CID 166076390) has the molecular formula C23H19B2FN4O and a molecular weight of 408.05 g/mol.

Molecular Properties

Compound NameCID 166076390
PubChem CID166076390
Molecular FormulaC23H19B2FN4O
Molecular Weight408.05 g/mol
Exact Mass408.17
IUPAC Name—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1ccc(-c2cc(C)c(N)c(/C=N/C)c2)cc1F
InChIInChI=1S/C23H19B2FN4O/c1-13-8-16(9-17(11-28-2)20(13)27)14-5-6-15(19(26)10-14)12-30-22(31)18-4-3-7-29-21(18)23(30,24)25/h3-11H,12,27H2,1-2H3/b28-11+
InChIKeyDBRWDRVKBJCSMA-IPBVOBEMSA-N
XLogP2.93
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.05
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 166076390 with MolForge

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

Launch Full Analysis

Related Compounds

CID 175616432
CID 175616432
CID 171528510
CID 171528510
CID 175616577
CID 175616577
CID 175616328
CID 175616328
CID 166076857
CID 166076857
CID 166076832
CID 166076832
CID 175616439
CID 175616439
7,7-dideuterio-6-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760527
CID 175616533
CID 175616533
CID 175616457
CID 175616457
CID 166076412
CID 166076412
1-[[2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]methylideneamino]propan-2-ol
CID 139453678

Frequently Asked Questions

What is the IUPAC name of CID 166076390?
The IUPAC name of CID 166076390 (CID 166076390) is not available.
What is the SMILES notation for CID 166076390?
The canonical SMILES for CID 166076390 is [B]C1([B])c2ncccc2C(=O)N1Cc1ccc(-c2cc(C)c(N)c(/C=N/C)c2)cc1F.
What is the InChIKey of CID 166076390?
The InChIKey is DBRWDRVKBJCSMA-IPBVOBEMSA-N. The full InChI is InChI=1S/C23H19B2FN4O/c1-13-8-16(9-17(11-28-2)20(13)27)14-5-6-15(19(26)10-14)12-30-22(31)18-4-3-7-29-21(18)23(30,24)25/h3-11H,12,27H2,1-2H3/b28-11+.
What are the key properties of CID 166076390?
CID 166076390 has a molecular weight of 408.05 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076390 is sourced from PubChem (CID 166076390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).