8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C21H22ClN3O — CID 53029512

IUPAC8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(Cc4cccc(Cl)c4)CC3)NC2=O)cc1
InChIInChI=1S/C21H22ClN3O/c1-15-5-7-17(8-6-15)19-20(26)24-21(23-19)9-11-25(12-10-21)14-16-3-2-4-18(22)13-16/h2-8,13H,9-12,14H2,1H3,(H,24,26)
InChIKeySXQIMGFZGCNWNO-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.56
Rot. Bonds3

About 8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029512) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029512
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(Cc4cccc(Cl)c4)CC3)NC2=O)cc1
InChIInChI=1S/C21H22ClN3O/c1-15-5-7-17(8-6-15)19-20(26)24-21(23-19)9-11-25(12-10-21)14-16-3-2-4-18(22)13-16/h2-8,13H,9-12,14H2,1H3,(H,24,26)
InChIKeySXQIMGFZGCNWNO-UHFFFAOYSA-N
XLogP3.56
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029512) is 8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=NC3(CCN(Cc4cccc(Cl)c4)CC3)NC2=O)cc1.
What is the InChIKey of 8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is SXQIMGFZGCNWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-15-5-7-17(8-6-15)19-20(26)24-21(23-19)9-11-25(12-10-21)14-16-3-2-4-18(22)13-16/h2-8,13H,9-12,14H2,1H3,(H,24,26).
What are the key properties of 8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 367.88 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).