CID 88990903

C29H32BFN3O2 — CID 88990903

IUPAC—
SMILESC=C/C=C(C#CC(=O)NCCN1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1)\C=C/C1[B]C(C)=C1
InChIInChI=1S/C29H32BFN3O2/c1-3-4-22(5-9-24-19-21(2)30-24)6-12-27(35)32-15-18-34-16-13-29(14-17-34)26(20-33-28(29)36)23-7-10-25(31)11-8-23/h3-5,7-11,19,24,26H,1,13-18,20H2,2H3,(H,32,35)(H,33,36)/b9-5-,22-4+
InChIKeyMXBUEENVZSCPPP-HGMUIHAZSA-N
MW484.40 g/mol
LogP3.32
Rot. Bonds7

About CID 88990903

CID 88990903 (PubChem CID 88990903) has the molecular formula C29H32BFN3O2 and a molecular weight of 484.40 g/mol.

Molecular Properties

Compound NameCID 88990903
PubChem CID88990903
Molecular FormulaC29H32BFN3O2
Molecular Weight484.40 g/mol
Exact Mass484.26
IUPAC Name—
SMILESC=C/C=C(C#CC(=O)NCCN1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1)\C=C/C1[B]C(C)=C1
InChIInChI=1S/C29H32BFN3O2/c1-3-4-22(5-9-24-19-21(2)30-24)6-12-27(35)32-15-18-34-16-13-29(14-17-34)26(20-33-28(29)36)23-7-10-25(31)11-8-23/h3-5,7-11,19,24,26H,1,13-18,20H2,2H3,(H,32,35)(H,33,36)/b9-5-,22-4+
InChIKeyMXBUEENVZSCPPP-HGMUIHAZSA-N
XLogP3.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88990903?
The IUPAC name of CID 88990903 (CID 88990903) is not available.
What is the SMILES notation for CID 88990903?
The canonical SMILES for CID 88990903 is C=C/C=C(C#CC(=O)NCCN1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1)\C=C/C1[B]C(C)=C1.
What is the InChIKey of CID 88990903?
The InChIKey is MXBUEENVZSCPPP-HGMUIHAZSA-N. The full InChI is InChI=1S/C29H32BFN3O2/c1-3-4-22(5-9-24-19-21(2)30-24)6-12-27(35)32-15-18-34-16-13-29(14-17-34)26(20-33-28(29)36)23-7-10-25(31)11-8-23/h3-5,7-11,19,24,26H,1,13-18,20H2,2H3,(H,32,35)(H,33,36)/b9-5-,22-4+.
What are the key properties of CID 88990903?
CID 88990903 has a molecular weight of 484.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88990903 is sourced from PubChem (CID 88990903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).