CID 178025915

C31H42B3FN6O3 — CID 178025915

IUPAC—
SMILESCC12CCCN1CC(F)C2.[B]C([B])(O)N(c1nc(CC)nc2c1CCC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2)C([B])(O)O
InChIInChI=1S/C23H28B3N5O3.C8H14FN/c1-4-12(3)14-8-9-17(28)16(11-27)20(14)13-6-7-15-18(10-13)29-19(5-2)30-21(15)31(22(24,25)32)23(26,33)34;1-8-3-2-4-10(8)6-7(9)5-8/h8-9,12-13,32-34H,4-7,10,28H2,1-3H3;7H,2-6H2,1H3/t12-,13?;/m0./s1
InChIKeyWKNXHWQXGHBIIB-NQJMHYHOSA-N
MW598.15 g/mol
LogP2.37
Rot. Bonds7

About CID 178025915

CID 178025915 (PubChem CID 178025915) has the molecular formula C31H42B3FN6O3 and a molecular weight of 598.15 g/mol.

Molecular Properties

Compound NameCID 178025915
PubChem CID178025915
Molecular FormulaC31H42B3FN6O3
Molecular Weight598.15 g/mol
Exact Mass598.36
IUPAC Name—
SMILESCC12CCCN1CC(F)C2.[B]C([B])(O)N(c1nc(CC)nc2c1CCC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2)C([B])(O)O
InChIInChI=1S/C23H28B3N5O3.C8H14FN/c1-4-12(3)14-8-9-17(28)16(11-27)20(14)13-6-7-15-18(10-13)29-19(5-2)30-21(15)31(22(24,25)32)23(26,33)34;1-8-3-2-4-10(8)6-7(9)5-8/h8-9,12-13,32-34H,4-7,10,28H2,1-3H3;7H,2-6H2,1H3/t12-,13?;/m0./s1
InChIKeyWKNXHWQXGHBIIB-NQJMHYHOSA-N
XLogP2.37
TPSA142.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.15
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 178025915 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 178025915?
The IUPAC name of CID 178025915 (CID 178025915) is not available.
What is the SMILES notation for CID 178025915?
The canonical SMILES for CID 178025915 is CC12CCCN1CC(F)C2.[B]C([B])(O)N(c1nc(CC)nc2c1CCC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2)C([B])(O)O.
What is the InChIKey of CID 178025915?
The InChIKey is WKNXHWQXGHBIIB-NQJMHYHOSA-N. The full InChI is InChI=1S/C23H28B3N5O3.C8H14FN/c1-4-12(3)14-8-9-17(28)16(11-27)20(14)13-6-7-15-18(10-13)29-19(5-2)30-21(15)31(22(24,25)32)23(26,33)34;1-8-3-2-4-10(8)6-7(9)5-8/h8-9,12-13,32-34H,4-7,10,28H2,1-3H3;7H,2-6H2,1H3/t12-,13?;/m0./s1.
What are the key properties of CID 178025915?
CID 178025915 has a molecular weight of 598.15 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178025915 is sourced from PubChem (CID 178025915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).