1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C19H19FN2O4S — CID 99836873

IUPAC1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCC1(C)Cc2cccc(S(=O)(=O)N3CCC(=O)Nc4cc(F)ccc43)c2O1
InChIInChI=1S/C19H19FN2O4S/c1-19(2)11-12-4-3-5-16(18(12)26-19)27(24,25)22-9-8-17(23)21-14-10-13(20)6-7-15(14)22/h3-7,10H,8-9,11H2,1-2H3,(H,21,23)
InChIKeyOSUVCYIHRIABTP-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.08
Rot. Bonds2

About 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one

1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 99836873) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID99836873
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCC1(C)Cc2cccc(S(=O)(=O)N3CCC(=O)Nc4cc(F)ccc43)c2O1
InChIInChI=1S/C19H19FN2O4S/c1-19(2)11-12-4-3-5-16(18(12)26-19)27(24,25)22-9-8-17(23)21-14-10-13(20)6-7-15(14)22/h3-7,10H,8-9,11H2,1-2H3,(H,21,23)
InChIKeyOSUVCYIHRIABTP-UHFFFAOYSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 99836873) is 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one is CC1(C)Cc2cccc(S(=O)(=O)N3CCC(=O)Nc4cc(F)ccc43)c2O1.
What is the InChIKey of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is OSUVCYIHRIABTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-19(2)11-12-4-3-5-16(18(12)26-19)27(24,25)22-9-8-17(23)21-14-10-13(20)6-7-15(14)22/h3-7,10H,8-9,11H2,1-2H3,(H,21,23).
What are the key properties of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 390.44 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-7-fluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 99836873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).