2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide

C18H22FN7O3 — CID 73328024

IUPAC2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide
SMILESCC1=NN(CC(N)=O)C2NC3C(C(=O)N(Cc4ccccc4F)C(=O)N3C)N2C1
InChIInChI=1S/C18H22FN7O3/c1-10-7-24-14-15(21-17(24)26(22-10)9-13(20)27)23(2)18(29)25(16(14)28)8-11-5-3-4-6-12(11)19/h3-6,14-15,17,21H,7-9H2,1-2H3,(H2,20,27)
InChIKeyTZWHTWBTCNCUBP-UHFFFAOYSA-N
MW403.42 g/mol
LogP-0.72
Rot. Bonds4

About 2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide

2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide (PubChem CID 73328024) has the molecular formula C18H22FN7O3 and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide
PubChem CID73328024
Molecular FormulaC18H22FN7O3
Molecular Weight403.42 g/mol
Exact Mass403.18
IUPAC Name2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide
SMILESCC1=NN(CC(N)=O)C2NC3C(C(=O)N(Cc4ccccc4F)C(=O)N3C)N2C1
InChIInChI=1S/C18H22FN7O3/c1-10-7-24-14-15(21-17(24)26(22-10)9-13(20)27)23(2)18(29)25(16(14)28)8-11-5-3-4-6-12(11)19/h3-6,14-15,17,21H,7-9H2,1-2H3,(H2,20,27)
InChIKeyTZWHTWBTCNCUBP-UHFFFAOYSA-N
XLogP-0.72
TPSA114.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide with MolForge

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Related Compounds

1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 167999127
2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid
CID 73402126
methyl 2-[7-[(2-chloro-6-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetate
CID 73259091
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-(2-methylprop-2-enyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280262
1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280252
3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74733533
3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78305178
3,9-dimethyl-1-[(E)-3-phenylprop-2-enyl]-7-propyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 156593397
7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280356
7-[(E)-but-2-enyl]-1-[(4-chlorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 167997772
3-[(2-chlorophenyl)methyl]-9-(2,3-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283824
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283173

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide?
The IUPAC name of 2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide (CID 73328024) is 2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide.
What is the SMILES notation for 2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide?
The canonical SMILES for 2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide is CC1=NN(CC(N)=O)C2NC3C(C(=O)N(Cc4ccccc4F)C(=O)N3C)N2C1.
What is the InChIKey of 2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide?
The InChIKey is TZWHTWBTCNCUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7O3/c1-10-7-24-14-15(21-17(24)26(22-10)9-13(20)27)23(2)18(29)25(16(14)28)8-11-5-3-4-6-12(11)19/h3-6,14-15,17,21H,7-9H2,1-2H3,(H2,20,27).
What are the key properties of 2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide?
2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide has a molecular weight of 403.42 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide is sourced from PubChem (CID 73328024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).