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

C20H21N3O3 — CID 147649986

IUPAC7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc2c(=O)n(CC(=O)C[C@@H](C)c3ccc(C)cc3)nnc2c1
InChIInChI=1S/C20H21N3O3/c1-13-4-6-15(7-5-13)14(2)10-16(24)12-23-20(25)18-9-8-17(26-3)11-19(18)21-22-23/h4-9,11,14H,10,12H2,1-3H3/t14-/m1/s1
InChIKeyGJHNXWJDGJJHCM-CQSZACIVSA-N
MW351.41 g/mol
LogP2.87
Rot. Bonds6

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

7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one (PubChem CID 147649986) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
PubChem CID147649986
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc2c(=O)n(CC(=O)C[C@@H](C)c3ccc(C)cc3)nnc2c1
InChIInChI=1S/C20H21N3O3/c1-13-4-6-15(7-5-13)14(2)10-16(24)12-23-20(25)18-9-8-17(26-3)11-19(18)21-22-23/h4-9,11,14H,10,12H2,1-3H3/t14-/m1/s1
InChIKeyGJHNXWJDGJJHCM-CQSZACIVSA-N
XLogP2.87
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-methyl-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 149213098
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 121349745
6-chloro-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one
CID 147196887
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349557
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
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-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 121349600
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349692
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349573

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one (CID 147649986) is 7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one is COc1ccc2c(=O)n(CC(=O)C[C@@H](C)c3ccc(C)cc3)nnc2c1.
What is the InChIKey of 7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
The InChIKey is GJHNXWJDGJJHCM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13-4-6-15(7-5-13)14(2)10-16(24)12-23-20(25)18-9-8-17(26-3)11-19(18)21-22-23/h4-9,11,14H,10,12H2,1-3H3/t14-/m1/s1.
What are the key properties of 7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one?
7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one has a molecular weight of 351.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(4R)-4-(4-methylphenyl)-2-oxopentyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 147649986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).