7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

C22H30N2O5S — CID 100893737

IUPAC7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)N1CCC[C@H]3CCCC[C@H]31)OCC(=O)N2
InChIInChI=1S/C22H30N2O5S/c1-14-10-17-19(29-13-21(25)23-17)12-20(14)30(27,28)15(2)11-22(26)24-9-5-7-16-6-3-4-8-18(16)24/h10,12,15-16,18H,3-9,11,13H2,1-2H3,(H,23,25)/t15-,16-,18-/m1/s1
InChIKeyUGDVWLVBZNNDID-JFIYKMOQSA-N
MW434.56 g/mol
LogP3.06
Rot. Bonds4

About 7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 100893737) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is 7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
PubChem CID100893737
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)N1CCC[C@H]3CCCC[C@H]31)OCC(=O)N2
InChIInChI=1S/C22H30N2O5S/c1-14-10-17-19(29-13-21(25)23-17)12-20(14)30(27,28)15(2)11-22(26)24-9-5-7-16-6-3-4-8-18(16)24/h10,12,15-16,18H,3-9,11,13H2,1-2H3,(H,23,25)/t15-,16-,18-/m1/s1
InChIKeyUGDVWLVBZNNDID-JFIYKMOQSA-N
XLogP3.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
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(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
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(3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 92705958
N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909911
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide
CID 20909949
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 20909973
N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909915
N-cyclohexyl-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288667
ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
CID 22548318
(3R)-N-(2-methylbutan-2-yl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053243
(3S)-N-(3,5-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053218
(3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053226

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (CID 100893737) is 7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)N1CCC[C@H]3CCCC[C@H]31)OCC(=O)N2.
What is the InChIKey of 7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UGDVWLVBZNNDID-JFIYKMOQSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-14-10-17-19(29-13-21(25)23-17)12-20(14)30(27,28)15(2)11-22(26)24-9-5-7-16-6-3-4-8-18(16)24/h10,12,15-16,18H,3-9,11,13H2,1-2H3,(H,23,25)/t15-,16-,18-/m1/s1.
What are the key properties of 7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 434.56 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 100893737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).