(4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C18H22N2O3S — CID 100890221

IUPAC(4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCc1cnc2c(S(=O)(=O)N3CCO[C@H]4CCCC[C@H]43)cccc2c1
InChIInChI=1S/C18H22N2O3S/c1-13-11-14-5-4-8-17(18(14)19-12-13)24(21,22)20-9-10-23-16-7-3-2-6-15(16)20/h4-5,8,11-12,15-16H,2-3,6-7,9-10H2,1H3/t15-,16+/m1/s1
InChIKeyVKRBSXOCMSOBRA-CVEARBPZSA-N
MW346.45 g/mol
LogP2.88
Rot. Bonds2

About (4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 100890221) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID100890221
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCc1cnc2c(S(=O)(=O)N3CCO[C@H]4CCCC[C@H]43)cccc2c1
InChIInChI=1S/C18H22N2O3S/c1-13-11-14-5-4-8-17(18(14)19-12-13)24(21,22)20-9-10-23-16-7-3-2-6-15(16)20/h4-5,8,11-12,15-16H,2-3,6-7,9-10H2,1H3/t15-,16+/m1/s1
InChIKeyVKRBSXOCMSOBRA-CVEARBPZSA-N
XLogP2.88
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

3-methyl-8-(2-propan-2-ylazetidin-1-yl)sulfonylquinoline
CID 146130519
3-methyl-8-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylquinoline
CID 167832851
8-(2,3-dimethylpiperazin-1-yl)sulfonyl-3-methylquinoline;hydrochloride
CID 120725603
3-methyl-8-(2-methylpiperazin-1-yl)sulfonylquinoline
CID 62673138
4-(2-chlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 47256567
3-methyl-8-[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylquinoline
CID 36506249
4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 54877045
2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone
CID 167625873
[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]methanol
CID 110892063
3-methyl-8-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylquinoline;hydrochloride
CID 120714217
N-methyl-1-[(3R)-1-(3-methylquinolin-8-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 124684923
N-cyclopentyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 46444315

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 100890221) is (4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is Cc1cnc2c(S(=O)(=O)N3CCO[C@H]4CCCC[C@H]43)cccc2c1.
What is the InChIKey of (4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is VKRBSXOCMSOBRA-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13-11-14-5-4-8-17(18(14)19-12-13)24(21,22)20-9-10-23-16-7-3-2-6-15(16)20/h4-5,8,11-12,15-16H,2-3,6-7,9-10H2,1H3/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 346.45 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 100890221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).