CID 90426010

C23H27BFN2O3 — CID 90426010

IUPAC—
SMILESCCCCN(C(=O)c1ccc2c(c1F)[B]OC2)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H27BFN2O3/c1-5-6-14-26(22(29)18-13-12-17-15-30-24-19(17)20(18)25)27(23(2,3)4)21(28)16-10-8-7-9-11-16/h7-13H,5-6,14-15H2,1-4H3
InChIKeyLTNZHDBMTGUCOL-UHFFFAOYSA-N
MW409.29 g/mol
LogP3.70
Rot. Bonds5

About CID 90426010

CID 90426010 (PubChem CID 90426010) has the molecular formula C23H27BFN2O3 and a molecular weight of 409.29 g/mol.

Molecular Properties

Compound NameCID 90426010
PubChem CID90426010
Molecular FormulaC23H27BFN2O3
Molecular Weight409.29 g/mol
Exact Mass409.21
IUPAC Name—
SMILESCCCCN(C(=O)c1ccc2c(c1F)[B]OC2)N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H27BFN2O3/c1-5-6-14-26(22(29)18-13-12-17-15-30-24-19(17)20(18)25)27(23(2,3)4)21(28)16-10-8-7-9-11-16/h7-13H,5-6,14-15H2,1-4H3
InChIKeyLTNZHDBMTGUCOL-UHFFFAOYSA-N
XLogP3.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90426010?
The IUPAC name of CID 90426010 (CID 90426010) is not available.
What is the SMILES notation for CID 90426010?
The canonical SMILES for CID 90426010 is CCCCN(C(=O)c1ccc2c(c1F)[B]OC2)N(C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of CID 90426010?
The InChIKey is LTNZHDBMTGUCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BFN2O3/c1-5-6-14-26(22(29)18-13-12-17-15-30-24-19(17)20(18)25)27(23(2,3)4)21(28)16-10-8-7-9-11-16/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of CID 90426010?
CID 90426010 has a molecular weight of 409.29 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90426010 is sourced from PubChem (CID 90426010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).