CID 177227528

C20H22BrN2O3Si — CID 177227528

IUPAC—
SMILESC[C@@]([Si])(OC1CCCCO1)c1nccn1C(C#Cc1ccc(Br)cc1)CO
InChIInChI=1S/C20H22BrN2O3Si/c1-20(27,26-18-4-2-3-13-25-18)19-22-11-12-23(19)17(14-24)10-7-15-5-8-16(21)9-6-15/h5-6,8-9,11-12,17-18,24H,2-4,13-14H2,1H3/t17?,18?,20-/m0/s1
InChIKeyWKULFBUYZWBBCC-QLOJAFMTSA-N
MW446.40 g/mol
LogP3.12
Rot. Bonds5

About CID 177227528

CID 177227528 (PubChem CID 177227528) has the molecular formula C20H22BrN2O3Si and a molecular weight of 446.40 g/mol.

Molecular Properties

Compound NameCID 177227528
PubChem CID177227528
Molecular FormulaC20H22BrN2O3Si
Molecular Weight446.40 g/mol
Exact Mass445.06
IUPAC Name—
SMILESC[C@@]([Si])(OC1CCCCO1)c1nccn1C(C#Cc1ccc(Br)cc1)CO
InChIInChI=1S/C20H22BrN2O3Si/c1-20(27,26-18-4-2-3-13-25-18)19-22-11-12-23(19)17(14-24)10-7-15-5-8-16(21)9-6-15/h5-6,8-9,11-12,17-18,24H,2-4,13-14H2,1H3/t17?,18?,20-/m0/s1
InChIKeyWKULFBUYZWBBCC-QLOJAFMTSA-N
XLogP3.12
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177227528?
The IUPAC name of CID 177227528 (CID 177227528) is not available.
What is the SMILES notation for CID 177227528?
The canonical SMILES for CID 177227528 is C[C@@]([Si])(OC1CCCCO1)c1nccn1C(C#Cc1ccc(Br)cc1)CO.
What is the InChIKey of CID 177227528?
The InChIKey is WKULFBUYZWBBCC-QLOJAFMTSA-N. The full InChI is InChI=1S/C20H22BrN2O3Si/c1-20(27,26-18-4-2-3-13-25-18)19-22-11-12-23(19)17(14-24)10-7-15-5-8-16(21)9-6-15/h5-6,8-9,11-12,17-18,24H,2-4,13-14H2,1H3/t17?,18?,20-/m0/s1.
What are the key properties of CID 177227528?
CID 177227528 has a molecular weight of 446.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177227528 is sourced from PubChem (CID 177227528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).