7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one

C19H20N2O4S — CID 99817071

IUPAC7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)c2ccccc2O1
InChIInChI=1S/C19H20N2O4S/c1-2-14-12-21(17-5-3-4-6-18(17)25-14)26(23,24)15-8-7-13-9-10-20-19(22)16(13)11-15/h3-8,11,14H,2,9-10,12H2,1H3,(H,20,22)/t14-/m1/s1
InChIKeyYEGDEITUEMLEIN-CQSZACIVSA-N
MW372.45 g/mol
LogP2.34
Rot. Bonds3

About 7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 99817071) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID99817071
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)c2ccccc2O1
InChIInChI=1S/C19H20N2O4S/c1-2-14-12-21(17-5-3-4-6-18(17)25-14)26(23,24)15-8-7-13-9-10-20-19(22)16(13)11-15/h3-8,11,14H,2,9-10,12H2,1H3,(H,20,22)/t14-/m1/s1
InChIKeyYEGDEITUEMLEIN-CQSZACIVSA-N
XLogP2.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 99817071) is 7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one is CC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)c2ccccc2O1.
What is the InChIKey of 7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is YEGDEITUEMLEIN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-2-14-12-21(17-5-3-4-6-18(17)25-14)26(23,24)15-8-7-13-9-10-20-19(22)16(13)11-15/h3-8,11,14H,2,9-10,12H2,1H3,(H,20,22)/t14-/m1/s1.
What are the key properties of 7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 372.45 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 99817071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).