7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one

C20H21N3O2 — CID 149213098

IUPAC7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc([C@H](C)CC(=O)Cn2nnc3cc(C)ccc3c2=O)cc1
InChIInChI=1S/C20H21N3O2/c1-13-4-7-16(8-5-13)15(3)11-17(24)12-23-20(25)18-9-6-14(2)10-19(18)21-22-23/h4-10,15H,11-12H2,1-3H3/t15-/m1/s1
InChIKeyXGYQTGUWALEKMP-OAHLLOKOSA-N
MW335.41 g/mol
LogP3.17
Rot. Bonds5

About 7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one

7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one (PubChem CID 149213098) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
PubChem CID149213098
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc([C@H](C)CC(=O)Cn2nnc3cc(C)ccc3c2=O)cc1
InChIInChI=1S/C20H21N3O2/c1-13-4-7-16(8-5-13)15(3)11-17(24)12-23-20(25)18-9-6-14(2)10-19(18)21-22-23/h4-10,15H,11-12H2,1-3H3/t15-/m1/s1
InChIKeyXGYQTGUWALEKMP-OAHLLOKOSA-N
XLogP3.17
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 147649986
6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 147196887
6,8-dimethyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 147940676
6,8-dichloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 158751351
2-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349632
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 121349745
3-hydroxy-7-methyl-1,2,3-benzotriazin-4-one
CID 11401090
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-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349557
8-methoxy-3-[(4R)-2-oxo-4-[4-(trifluoromethoxy)phenyl]pentyl]-1,2,3-benzotriazin-4-one
CID 160640193
N-(4-butan-2-ylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78766557
2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid
CID 123583418

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one (CID 149213098) is 7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one is Cc1ccc([C@H](C)CC(=O)Cn2nnc3cc(C)ccc3c2=O)cc1.
What is the InChIKey of 7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The InChIKey is XGYQTGUWALEKMP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13-4-7-16(8-5-13)15(3)11-17(24)12-23-20(25)18-9-6-14(2)10-19(18)21-22-23/h4-10,15H,11-12H2,1-3H3/t15-/m1/s1.
What are the key properties of 7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one has a molecular weight of 335.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 149213098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).