5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile

C23H21BrN4O2 — CID 162516011

IUPAC5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile
SMILESCC(=O)N1CC2(CN(Cc3cc(C#N)c4oc(-c5cccc(Br)c5C)nc4c3)C2)C1
InChIInChI=1S/C23H21BrN4O2/c1-14-18(4-3-5-19(14)24)22-26-20-7-16(6-17(8-25)21(20)30-22)9-27-10-23(11-27)12-28(13-23)15(2)29/h3-7H,9-13H2,1-2H3
InChIKeyYNNVLAFLMCKTEB-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.10
Rot. Bonds3

About 5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile

5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 162516011) has the molecular formula C23H21BrN4O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile
PubChem CID162516011
Molecular FormulaC23H21BrN4O2
Molecular Weight465.35 g/mol
Exact Mass464.08
IUPAC Name5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile
SMILESCC(=O)N1CC2(CN(Cc3cc(C#N)c4oc(-c5cccc(Br)c5C)nc4c3)C2)C1
InChIInChI=1S/C23H21BrN4O2/c1-14-18(4-3-5-19(14)24)22-26-20-7-16(6-17(8-25)21(20)30-22)9-27-10-23(11-27)12-28(13-23)15(2)29/h3-7H,9-13H2,1-2H3
InChIKeyYNNVLAFLMCKTEB-UHFFFAOYSA-N
XLogP4.10
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile (CID 162516011) is 5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile is CC(=O)N1CC2(CN(Cc3cc(C#N)c4oc(-c5cccc(Br)c5C)nc4c3)C2)C1.
What is the InChIKey of 5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile?
The InChIKey is YNNVLAFLMCKTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O2/c1-14-18(4-3-5-19(14)24)22-26-20-7-16(6-17(8-25)21(20)30-22)9-27-10-23(11-27)12-28(13-23)15(2)29/h3-7H,9-13H2,1-2H3.
What are the key properties of 5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile?
5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 465.35 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 162516011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).