3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone

C19H20N2O4S — CID 43886008

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
SMILESCS(=O)(=O)N1CC(C(=O)N2CCc3ccccc3C2)Oc2ccccc21
InChIInChI=1S/C19H20N2O4S/c1-26(23,24)21-13-18(25-17-9-5-4-8-16(17)21)19(22)20-11-10-14-6-2-3-7-15(14)12-20/h2-9,18H,10-13H2,1H3
InChIKeyVXUNFUVUAOPDOH-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.80
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone (PubChem CID 43886008) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
PubChem CID43886008
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
SMILESCS(=O)(=O)N1CC(C(=O)N2CCc3ccccc3C2)Oc2ccccc21
InChIInChI=1S/C19H20N2O4S/c1-26(23,24)21-13-18(25-17-9-5-4-8-16(17)21)19(22)20-11-10-14-6-2-3-7-15(14)12-20/h2-9,18H,10-13H2,1H3
InChIKeyVXUNFUVUAOPDOH-UHFFFAOYSA-N
XLogP1.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 28633875
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
CID 43920615
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 38106842
(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43924387
(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 92677414
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(2,3-dihydroindol-1-yl)methanone
CID 43926291
N-(1-methylpiperidin-4-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 50875484
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491801
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
(2R)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079491

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone (CID 43886008) is 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone is CS(=O)(=O)N1CC(C(=O)N2CCc3ccccc3C2)Oc2ccccc21.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?
The InChIKey is VXUNFUVUAOPDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-26(23,24)21-13-18(25-17-9-5-4-8-16(17)21)19(22)20-11-10-14-6-2-3-7-15(14)12-20/h2-9,18H,10-13H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone has a molecular weight of 372.45 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone is sourced from PubChem (CID 43886008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).