(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate

C22H26N4O4 — CID 7755545

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C22H26N4O4/c27-19(11-22-8-14-5-15(9-22)7-16(6-14)10-22)23-12-20(28)30-13-26-21(29)17-3-1-2-4-18(17)24-25-26/h1-4,14-16H,5-13H2,(H,23,27)
InChIKeyVHBYHHLYFHIWDZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.01
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate (PubChem CID 7755545) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
PubChem CID7755545
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C22H26N4O4/c27-19(11-22-8-14-5-15(9-22)7-16(6-14)10-22)23-12-20(28)30-13-26-21(29)17-3-1-2-4-18(17)24-25-26/h1-4,14-16H,5-13H2,(H,23,27)
InChIKeyVHBYHHLYFHIWDZ-UHFFFAOYSA-N
XLogP2.01
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate (CID 7755545) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The InChIKey is VHBYHHLYFHIWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-19(11-22-8-14-5-15(9-22)7-16(6-14)10-22)23-12-20(28)30-13-26-21(29)17-3-1-2-4-18(17)24-25-26/h1-4,14-16H,5-13H2,(H,23,27).
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate has a molecular weight of 410.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate is sourced from PubChem (CID 7755545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).