1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea

C20H28FN5O4S — CID 146225670

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (PubChem CID 146225670) has the molecular formula C20H28FN5O4S and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.

Molecular Properties

• Compound Name: 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
• PubChem CID: 146225670
• Molecular Formula: C20H28FN5O4S
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.18
• IUPAC Name: 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
• SMILES: CN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)cnn2C1
• InChI: InChI=1S/C20H28FN5O4S/c1-11(2)15-6-13(21)7-16(12(3)4)18(15)24-20(27)25-31(28,29)17-8-23-26-9-14(22-5)10-30-19(17)26/h6-8,11-12,14,22H,9-10H2,1-5H3,(H2,24,25,27)/t14-/m1/s1
• InChIKey: BGPNFVKJVISSIH-CQSZACIVSA-N
• XLogP: 2.76
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (CID 146225670) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.

What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is CN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)cnn2C1.

What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The InChIKey is BGPNFVKJVISSIH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28FN5O4S/c1-11(2)15-6-13(21)7-16(12(3)4)18(15)24-20(27)25-31(28,29)17-8-23-26-9-14(22-5)10-30-19(17)26/h6-8,11-12,14,22H,9-10H2,1-5H3,(H2,24,25,27)/t14-/m1/s1.

What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea has a molecular weight of 453.54 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is sourced from PubChem (CID 146225670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).