CID 123389741

C25H33BrN2O2 — CID 123389741

IUPAC—
SMILESC#CCC(C)C.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(C)N(C)C1=O
InChIInChI=1S/C19H23BrN2O2.C6H10/c1-12-21-19(17(23)22(12)2)16-10-14(20)5-4-13(16)11-18(19)8-6-15(24-3)7-9-18;1-4-5-6(2)3/h4-5,10,15H,6-9,11H2,1-3H3;1,6H,5H2,2-3H3
InChIKeySPNAAUUDTIGLSS-UHFFFAOYSA-N
MW473.46 g/mol
LogP5.33
Rot. Bonds2

About CID 123389741

CID 123389741 (PubChem CID 123389741) has the molecular formula C25H33BrN2O2 and a molecular weight of 473.46 g/mol.

Molecular Properties

Compound NameCID 123389741
PubChem CID123389741
Molecular FormulaC25H33BrN2O2
Molecular Weight473.46 g/mol
Exact Mass472.17
IUPAC Name—
SMILESC#CCC(C)C.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(C)N(C)C1=O
InChIInChI=1S/C19H23BrN2O2.C6H10/c1-12-21-19(17(23)22(12)2)16-10-14(20)5-4-13(16)11-18(19)8-6-15(24-3)7-9-18;1-4-5-6(2)3/h4-5,10,15H,6-9,11H2,1-3H3;1,6H,5H2,2-3H3
InChIKeySPNAAUUDTIGLSS-UHFFFAOYSA-N
XLogP5.33
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123389741?
The IUPAC name of CID 123389741 (CID 123389741) is not available.
What is the SMILES notation for CID 123389741?
The canonical SMILES for CID 123389741 is C#CCC(C)C.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(C)N(C)C1=O.
What is the InChIKey of CID 123389741?
The InChIKey is SPNAAUUDTIGLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2.C6H10/c1-12-21-19(17(23)22(12)2)16-10-14(20)5-4-13(16)11-18(19)8-6-15(24-3)7-9-18;1-4-5-6(2)3/h4-5,10,15H,6-9,11H2,1-3H3;1,6H,5H2,2-3H3.
What are the key properties of CID 123389741?
CID 123389741 has a molecular weight of 473.46 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123389741 is sourced from PubChem (CID 123389741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).