6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one

C21H23N3O2 — CID 147940676

IUPAC6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc([C@H](C)CC(=O)Cn2nnc3c(C)cc(C)cc3c2=O)cc1
InChIInChI=1S/C21H23N3O2/c1-13-5-7-17(8-6-13)15(3)11-18(25)12-24-21(26)19-10-14(2)9-16(4)20(19)22-23-24/h5-10,15H,11-12H2,1-4H3/t15-/m1/s1
InChIKeyILRJYGSCKGHKSU-OAHLLOKOSA-N
MW349.43 g/mol
LogP3.48
Rot. Bonds5

About 6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one

6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one (PubChem CID 147940676) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
PubChem CID147940676
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc([C@H](C)CC(=O)Cn2nnc3c(C)cc(C)cc3c2=O)cc1
InChIInChI=1S/C21H23N3O2/c1-13-5-7-17(8-6-13)15(3)11-18(25)12-24-21(26)19-10-14(2)9-16(4)20(19)22-23-24/h5-10,15H,11-12H2,1-4H3/t15-/m1/s1
InChIKeyILRJYGSCKGHKSU-OAHLLOKOSA-N
XLogP3.48
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

6,8-dichloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 158751351
7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 149213098
6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 147196887
7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 147649986
2-(8-fluoro-6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349717
8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one
CID 160640193
2-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349632
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349573
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 121349745
2-methyl-6-(4-methylphenyl)hept-1-en-4-one
CID 10822616
N-methyl-3-(4-methylphenyl)butanamide
CID 82075625
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one (CID 147940676) is 6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one is Cc1ccc([C@H](C)CC(=O)Cn2nnc3c(C)cc(C)cc3c2=O)cc1.
What is the InChIKey of 6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The InChIKey is ILRJYGSCKGHKSU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13-5-7-17(8-6-13)15(3)11-18(25)12-24-21(26)19-10-14(2)9-16(4)20(19)22-23-24/h5-10,15H,11-12H2,1-4H3/t15-/m1/s1.
What are the key properties of 6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one has a molecular weight of 349.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 147940676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).