6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone

C18H20FN3O4S — CID 129356377

IUPAC6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc2n(n1)CCCO2)N1CC[C@H](c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C18H20FN3O4S/c19-14-5-2-1-4-13(14)16-6-8-21(9-11-27(16,24)25)18(23)15-12-17-22(20-15)7-3-10-26-17/h1-2,4-5,12,16H,3,6-11H2/t16-/m1/s1
InChIKeyDFUPRYQIXJYNGY-MRXNPFEDSA-N
MW393.44 g/mol
LogP1.81
Rot. Bonds2

About 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone

6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (PubChem CID 129356377) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
PubChem CID129356377
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc2n(n1)CCCO2)N1CC[C@H](c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C18H20FN3O4S/c19-14-5-2-1-4-13(14)16-6-8-21(9-11-27(16,24)25)18(23)15-12-17-22(20-15)7-3-10-26-17/h1-2,4-5,12,16H,3,6-11H2/t16-/m1/s1
InChIKeyDFUPRYQIXJYNGY-MRXNPFEDSA-N
XLogP1.81
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (CID 129356377) is 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is O=C(c1cc2n(n1)CCCO2)N1CC[C@H](c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is DFUPRYQIXJYNGY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c19-14-5-2-1-4-13(14)16-6-8-21(9-11-27(16,24)25)18(23)15-12-17-22(20-15)7-3-10-26-17/h1-2,4-5,12,16H,3,6-11H2/t16-/m1/s1.
What are the key properties of 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 393.44 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 129356377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).