CID 176950572

C23H20B9FN2O — CID 176950572

IUPAC—
SMILES[B]C([B])([B])C(CC(=O)Nc1c(C)cc(N2CCc3cc(F)ccc3C2)cc1C)(C([B])([B])[B])C([B])([B])[B]
InChIInChI=1S/C23H20B9FN2O/c1-12-7-17(35-6-5-14-9-16(33)4-3-15(14)11-35)8-13(2)19(12)34-18(36)10-20(21(24,25)26,22(27,28)29)23(30,31)32/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,34,36)
InChIKeyULDATLOTFZFWLX-UHFFFAOYSA-N
MW456.73 g/mol
LogP1.06
Rot. Bonds7

About CID 176950572

CID 176950572 (PubChem CID 176950572) has the molecular formula C23H20B9FN2O and a molecular weight of 456.73 g/mol.

Molecular Properties

Compound NameCID 176950572
PubChem CID176950572
Molecular FormulaC23H20B9FN2O
Molecular Weight456.73 g/mol
Exact Mass458.24
IUPAC Name—
SMILES[B]C([B])([B])C(CC(=O)Nc1c(C)cc(N2CCc3cc(F)ccc3C2)cc1C)(C([B])([B])[B])C([B])([B])[B]
InChIInChI=1S/C23H20B9FN2O/c1-12-7-17(35-6-5-14-9-16(33)4-3-15(14)11-35)8-13(2)19(12)34-18(36)10-20(21(24,25)26,22(27,28)29)23(30,31)32/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,34,36)
InChIKeyULDATLOTFZFWLX-UHFFFAOYSA-N
XLogP1.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.73
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176950572?
The IUPAC name of CID 176950572 (CID 176950572) is not available.
What is the SMILES notation for CID 176950572?
The canonical SMILES for CID 176950572 is [B]C([B])([B])C(CC(=O)Nc1c(C)cc(N2CCc3cc(F)ccc3C2)cc1C)(C([B])([B])[B])C([B])([B])[B].
What is the InChIKey of CID 176950572?
The InChIKey is ULDATLOTFZFWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20B9FN2O/c1-12-7-17(35-6-5-14-9-16(33)4-3-15(14)11-35)8-13(2)19(12)34-18(36)10-20(21(24,25)26,22(27,28)29)23(30,31)32/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,34,36).
What are the key properties of CID 176950572?
CID 176950572 has a molecular weight of 456.73 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176950572 is sourced from PubChem (CID 176950572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).