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

C17H15FN2O4S — CID 126785806

IUPAC7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(S(=O)(=O)N3CCOc4cc(F)ccc43)cc21
InChIInChI=1S/C17H15FN2O4S/c18-12-2-4-15-16(9-12)24-8-7-20(15)25(22,23)13-3-1-11-5-6-19-17(21)14(11)10-13/h1-4,9-10H,5-8H2,(H,19,21)
InChIKeySFRNBFUALIWNOT-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.70
Rot. Bonds2

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

7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 126785806) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is 7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID126785806
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(S(=O)(=O)N3CCOc4cc(F)ccc43)cc21
InChIInChI=1S/C17H15FN2O4S/c18-12-2-4-15-16(9-12)24-8-7-20(15)25(22,23)13-3-1-11-5-6-19-17(21)14(11)10-13/h1-4,9-10H,5-8H2,(H,19,21)
InChIKeySFRNBFUALIWNOT-UHFFFAOYSA-N
XLogP1.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 126785806) is 7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(S(=O)(=O)N3CCOc4cc(F)ccc43)cc21.
What is the InChIKey of 7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is SFRNBFUALIWNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c18-12-2-4-15-16(9-12)24-8-7-20(15)25(22,23)13-3-1-11-5-6-19-17(21)14(11)10-13/h1-4,9-10H,5-8H2,(H,19,21).
What are the key properties of 7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 362.38 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 126785806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).