CID 52915415

C22H24BrN2O — CID 52915415

IUPAC—
SMILESCC1(C)C=C(CNc2ccc3c(c2)Cc2cc(Br)ccc2-3)C(C)(C)N1[O]
InChIInChI=1S/C22H24BrN2O/c1-21(2)12-16(22(3,4)25(21)26)13-24-18-6-8-20-15(11-18)9-14-10-17(23)5-7-19(14)20/h5-8,10-12,24H,9,13H2,1-4H3
InChIKeyOYSLCLCUQWNJBX-UHFFFAOYSA-N
MW412.35 g/mol
LogP5.58
Rot. Bonds3

About CID 52915415

CID 52915415 (PubChem CID 52915415) has the molecular formula C22H24BrN2O and a molecular weight of 412.35 g/mol.

Molecular Properties

Compound NameCID 52915415
PubChem CID52915415
Molecular FormulaC22H24BrN2O
Molecular Weight412.35 g/mol
Exact Mass411.11
IUPAC Name—
SMILESCC1(C)C=C(CNc2ccc3c(c2)Cc2cc(Br)ccc2-3)C(C)(C)N1[O]
InChIInChI=1S/C22H24BrN2O/c1-21(2)12-16(22(3,4)25(21)26)13-24-18-6-8-20-15(11-18)9-14-10-17(23)5-7-19(14)20/h5-8,10-12,24H,9,13H2,1-4H3
InChIKeyOYSLCLCUQWNJBX-UHFFFAOYSA-N
XLogP5.58
TPSA35.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 52915415?
The IUPAC name of CID 52915415 (CID 52915415) is not available.
What is the SMILES notation for CID 52915415?
The canonical SMILES for CID 52915415 is CC1(C)C=C(CNc2ccc3c(c2)Cc2cc(Br)ccc2-3)C(C)(C)N1[O].
What is the InChIKey of CID 52915415?
The InChIKey is OYSLCLCUQWNJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN2O/c1-21(2)12-16(22(3,4)25(21)26)13-24-18-6-8-20-15(11-18)9-14-10-17(23)5-7-19(14)20/h5-8,10-12,24H,9,13H2,1-4H3.
What are the key properties of CID 52915415?
CID 52915415 has a molecular weight of 412.35 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 52915415 is sourced from PubChem (CID 52915415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).