[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone

C22H29N3O3S — CID 9489464

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone
SMILESO=C(c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C22H29N3O3S/c26-22(25-14-6-8-16-7-3-4-9-18(16)25)17-11-12-19-20(15-17)29(27,28)23-21-10-2-1-5-13-24(19)21/h11-12,15-16,18H,1-10,13-14H2/t16-,18+/m1/s1
InChIKeyUFEIYHCUIPKQBE-AEFFLSMTSA-N
MW415.56 g/mol
LogP3.96
Rot. Bonds1

About [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone (PubChem CID 9489464) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone
PubChem CID9489464
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone
SMILESO=C(c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C22H29N3O3S/c26-22(25-14-6-8-16-7-3-4-9-18(16)25)17-11-12-19-20(15-17)29(27,28)23-21-10-2-1-5-13-24(19)21/h11-12,15-16,18H,1-10,13-14H2/t16-,18+/m1/s1
InChIKeyUFEIYHCUIPKQBE-AEFFLSMTSA-N
XLogP3.96
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone with MolForge

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Related Compounds

oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 24518697
N-[(2R)-butan-2-yl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354584
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
CID 102739427
N-[(4-methoxyphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9078898
N-(1,3-benzodioxol-5-yl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 18777752
(2-cyclohexylpyrrolidin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 47067075
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
CID 61108376
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone (CID 9489464) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone is O=C(c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)N1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone?
The InChIKey is UFEIYHCUIPKQBE-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H29N3O3S/c26-22(25-14-6-8-16-7-3-4-9-18(16)25)17-11-12-19-20(15-17)29(27,28)23-21-10-2-1-5-13-24(19)21/h11-12,15-16,18H,1-10,13-14H2/t16-,18+/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone has a molecular weight of 415.56 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone is sourced from PubChem (CID 9489464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).