2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide

C23H22FN3O4S — CID 177150826

IUPAC2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide
SMILESCOc1cccc(F)c1S(=O)Nc1noc2c1CC1(CC1)c1ccc(N3CC(O)C3)cc1-2
InChIInChI=1S/C23H22FN3O4S/c1-30-19-4-2-3-18(24)21(19)32(29)26-22-16-10-23(7-8-23)17-6-5-13(27-11-14(28)12-27)9-15(17)20(16)31-25-22/h2-6,9,14,28H,7-8,10-12H2,1H3,(H,25,26)
InChIKeyDCYGWYLLYFKVIR-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.39
Rot. Bonds5

About 2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide

2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide (PubChem CID 177150826) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide.

Molecular Properties

Compound Name2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide
PubChem CID177150826
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide
SMILESCOc1cccc(F)c1S(=O)Nc1noc2c1CC1(CC1)c1ccc(N3CC(O)C3)cc1-2
InChIInChI=1S/C23H22FN3O4S/c1-30-19-4-2-3-18(24)21(19)32(29)26-22-16-10-23(7-8-23)17-6-5-13(27-11-14(28)12-27)9-15(17)20(16)31-25-22/h2-6,9,14,28H,7-8,10-12H2,1H3,(H,25,26)
InChIKeyDCYGWYLLYFKVIR-UHFFFAOYSA-N
XLogP3.39
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide?
The IUPAC name of 2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide (CID 177150826) is 2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide.
What is the SMILES notation for 2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide?
The canonical SMILES for 2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide is COc1cccc(F)c1S(=O)Nc1noc2c1CC1(CC1)c1ccc(N3CC(O)C3)cc1-2.
What is the InChIKey of 2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide?
The InChIKey is DCYGWYLLYFKVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-30-19-4-2-3-18(24)21(19)32(29)26-22-16-10-23(7-8-23)17-6-5-13(27-11-14(28)12-27)9-15(17)20(16)31-25-22/h2-6,9,14,28H,7-8,10-12H2,1H3,(H,25,26).
What are the key properties of 2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide?
2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide has a molecular weight of 455.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[8-(3-hydroxyazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-6-methoxybenzenesulfinamide is sourced from PubChem (CID 177150826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).