CID 174089779

C14H12BFN4O3 — CID 174089779

IUPAC—
SMILES[B][C@]1(n2c(C)nc3cc(F)cc(N)c3c2=O)CCC(=O)NC1=O
InChIInChI=1S/C14H12BFN4O3/c1-6-18-9-5-7(16)4-8(17)11(9)12(22)20(6)14(15)3-2-10(21)19-13(14)23/h4-5H,2-3,17H2,1H3,(H,19,21,23)/t14-/m0/s1
InChIKeyQQBDTSNAUJDENO-AWEZNQCLSA-N
MW314.09 g/mol
LogP-0.32
Rot. Bonds1

About CID 174089779

CID 174089779 (PubChem CID 174089779) has the molecular formula C14H12BFN4O3 and a molecular weight of 314.09 g/mol.

Molecular Properties

Compound NameCID 174089779
PubChem CID174089779
Molecular FormulaC14H12BFN4O3
Molecular Weight314.09 g/mol
Exact Mass314.10
IUPAC Name—
SMILES[B][C@]1(n2c(C)nc3cc(F)cc(N)c3c2=O)CCC(=O)NC1=O
InChIInChI=1S/C14H12BFN4O3/c1-6-18-9-5-7(16)4-8(17)11(9)12(22)20(6)14(15)3-2-10(21)19-13(14)23/h4-5H,2-3,17H2,1H3,(H,19,21,23)/t14-/m0/s1
InChIKeyQQBDTSNAUJDENO-AWEZNQCLSA-N
XLogP-0.32
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 5-0.32
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': 'phthalimide', 'substructure': 'N/A'}

Analyze CID 174089779 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 174089779?
The IUPAC name of CID 174089779 (CID 174089779) is not available.
What is the SMILES notation for CID 174089779?
The canonical SMILES for CID 174089779 is [B][C@]1(n2c(C)nc3cc(F)cc(N)c3c2=O)CCC(=O)NC1=O.
What is the InChIKey of CID 174089779?
The InChIKey is QQBDTSNAUJDENO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H12BFN4O3/c1-6-18-9-5-7(16)4-8(17)11(9)12(22)20(6)14(15)3-2-10(21)19-13(14)23/h4-5H,2-3,17H2,1H3,(H,19,21,23)/t14-/m0/s1.
What are the key properties of CID 174089779?
CID 174089779 has a molecular weight of 314.09 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174089779 is sourced from PubChem (CID 174089779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).