3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

C18H22N4O2 — CID 9489671

IUPAC3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccccc2c1=O)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H22N4O2/c23-17(21-11-5-7-13-6-1-4-10-16(13)21)12-22-18(24)14-8-2-3-9-15(14)19-20-22/h2-3,8-9,13,16H,1,4-7,10-12H2/t13-,16-/m0/s1
InChIKeyXWKQAJKDBOOXFM-BBRMVZONSA-N
MW326.40 g/mol
LogP1.97
Rot. Bonds2

About 3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 9489671) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID9489671
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccccc2c1=O)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H22N4O2/c23-17(21-11-5-7-13-6-1-4-10-16(13)21)12-22-18(24)14-8-2-3-9-15(14)19-20-22/h2-3,8-9,13,16H,1,4-7,10-12H2/t13-,16-/m0/s1
InChIKeyXWKQAJKDBOOXFM-BBRMVZONSA-N
XLogP1.97
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 9489671) is 3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is O=C(Cn1nnc2ccccc2c1=O)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is XWKQAJKDBOOXFM-BBRMVZONSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-17(21-11-5-7-13-6-1-4-10-16(13)21)12-22-18(24)14-8-2-3-9-15(14)19-20-22/h2-3,8-9,13,16H,1,4-7,10-12H2/t13-,16-/m0/s1.
What are the key properties of 3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 326.40 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9489671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).