CID 156889200

C21H25BBrFN2O3 — CID 156889200

IUPAC—
SMILES[B]C(C)c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2c(F)cc(Br)cc12
InChIInChI=1S/C21H25BBrFN2O3/c1-12(22)16-11-26(19(27)18-15(16)9-13(23)10-17(18)24)14-5-7-25(8-6-14)20(28)29-21(2,3)4/h9-12,14H,5-8H2,1-4H3
InChIKeyAUADLPDZILVCHV-UHFFFAOYSA-N
MW463.16 g/mol
LogP4.70
Rot. Bonds2

About CID 156889200

CID 156889200 (PubChem CID 156889200) has the molecular formula C21H25BBrFN2O3 and a molecular weight of 463.16 g/mol.

Molecular Properties

Compound NameCID 156889200
PubChem CID156889200
Molecular FormulaC21H25BBrFN2O3
Molecular Weight463.16 g/mol
Exact Mass462.11
IUPAC Name—
SMILES[B]C(C)c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2c(F)cc(Br)cc12
InChIInChI=1S/C21H25BBrFN2O3/c1-12(22)16-11-26(19(27)18-15(16)9-13(23)10-17(18)24)14-5-7-25(8-6-14)20(28)29-21(2,3)4/h9-12,14H,5-8H2,1-4H3
InChIKeyAUADLPDZILVCHV-UHFFFAOYSA-N
XLogP4.70
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.16
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 156889200?
The IUPAC name of CID 156889200 (CID 156889200) is not available.
What is the SMILES notation for CID 156889200?
The canonical SMILES for CID 156889200 is [B]C(C)c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2c(F)cc(Br)cc12.
What is the InChIKey of CID 156889200?
The InChIKey is AUADLPDZILVCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BBrFN2O3/c1-12(22)16-11-26(19(27)18-15(16)9-13(23)10-17(18)24)14-5-7-25(8-6-14)20(28)29-21(2,3)4/h9-12,14H,5-8H2,1-4H3.
What are the key properties of CID 156889200?
CID 156889200 has a molecular weight of 463.16 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156889200 is sourced from PubChem (CID 156889200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).