[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid

C21H28FN5O6S — CID 146225676

IUPAC[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCC(N(C)C(=O)O)C2
InChIInChI=1S/C21H28FN5O6S/c1-11(2)15-6-13(22)7-16(12(3)4)18(15)24-20(28)25-34(31,32)17-8-23-27-9-14(10-33-19(17)27)26(5)21(29)30/h6-8,11-12,14H,9-10H2,1-5H3,(H,29,30)(H2,24,25,28)
InChIKeyDMBMQSDFNOJLGP-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.15
Rot. Bonds6

About [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid

[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid (PubChem CID 146225676) has the molecular formula C21H28FN5O6S and a molecular weight of 497.55 g/mol. Its IUPAC name is [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid
PubChem CID146225676
Molecular FormulaC21H28FN5O6S
Molecular Weight497.55 g/mol
Exact Mass497.17
IUPAC Name[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCC(N(C)C(=O)O)C2
InChIInChI=1S/C21H28FN5O6S/c1-11(2)15-6-13(22)7-16(12(3)4)18(15)24-20(28)25-34(31,32)17-8-23-27-9-14(10-33-19(17)27)26(5)21(29)30/h6-8,11-12,14H,9-10H2,1-5H3,(H,29,30)(H2,24,25,28)
InChIKeyDMBMQSDFNOJLGP-UHFFFAOYSA-N
XLogP3.15
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
The IUPAC name of [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid (CID 146225676) is [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid.
What is the SMILES notation for [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
The canonical SMILES for [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCC(N(C)C(=O)O)C2.
What is the InChIKey of [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
The InChIKey is DMBMQSDFNOJLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O6S/c1-11(2)15-6-13(22)7-16(12(3)4)18(15)24-20(28)25-34(31,32)17-8-23-27-9-14(10-33-19(17)27)26(5)21(29)30/h6-8,11-12,14H,9-10H2,1-5H3,(H,29,30)(H2,24,25,28).
What are the key properties of [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid has a molecular weight of 497.55 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid is sourced from PubChem (CID 146225676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).