7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde

C22H19BrN4O3 — CID 139349839

IUPAC7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(Br)cc(C=O)cc4C3=O)c2)COC1
InChIInChI=1S/C22H19BrN4O3/c1-26-13-24-25-20(26)8-22(11-30-12-22)15-3-2-4-16(7-15)27-9-18-17(21(27)29)5-14(10-28)6-19(18)23/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeySCPOEBSGIULQGL-UHFFFAOYSA-N
MW467.32 g/mol
LogP3.06
Rot. Bonds5

About 7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde

7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde (PubChem CID 139349839) has the molecular formula C22H19BrN4O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is 7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde.

Molecular Properties

Compound Name7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde
PubChem CID139349839
Molecular FormulaC22H19BrN4O3
Molecular Weight467.32 g/mol
Exact Mass466.06
IUPAC Name7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(Br)cc(C=O)cc4C3=O)c2)COC1
InChIInChI=1S/C22H19BrN4O3/c1-26-13-24-25-20(26)8-22(11-30-12-22)15-3-2-4-16(7-15)27-9-18-17(21(27)29)5-14(10-28)6-19(18)23/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeySCPOEBSGIULQGL-UHFFFAOYSA-N
XLogP3.06
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde?
The IUPAC name of 7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde (CID 139349839) is 7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde.
What is the SMILES notation for 7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde?
The canonical SMILES for 7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde is Cn1cnnc1CC1(c2cccc(N3Cc4c(Br)cc(C=O)cc4C3=O)c2)COC1.
What is the InChIKey of 7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde?
The InChIKey is SCPOEBSGIULQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O3/c1-26-13-24-25-20(26)8-22(11-30-12-22)15-3-2-4-16(7-15)27-9-18-17(21(27)29)5-14(10-28)6-19(18)23/h2-7,10,13H,8-9,11-12H2,1H3.
What are the key properties of 7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde?
7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde has a molecular weight of 467.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 139349839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).