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

C20H27FN4O5S — CID 146225642

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
SMILESCO[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)cnn2C1
InChIInChI=1S/C20H27FN4O5S/c1-11(2)15-6-13(21)7-16(12(3)4)18(15)23-20(26)24-31(27,28)17-8-22-25-9-14(29-5)10-30-19(17)25/h6-8,11-12,14H,9-10H2,1-5H3,(H2,23,24,26)/t14-/m1/s1
InChIKeyPAIWKXSQVWGJRM-CQSZACIVSA-N
MW454.52 g/mol
LogP3.19
Rot. Bonds6

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-methoxy-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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (PubChem CID 146225642) has the molecular formula C20H27FN4O5S and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
PubChem CID146225642
Molecular FormulaC20H27FN4O5S
Molecular Weight454.52 g/mol
Exact Mass454.17
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
SMILESCO[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)cnn2C1
InChIInChI=1S/C20H27FN4O5S/c1-11(2)15-6-13(21)7-16(12(3)4)18(15)23-20(26)24-31(27,28)17-8-22-25-9-14(29-5)10-30-19(17)25/h6-8,11-12,14H,9-10H2,1-5H3,(H2,23,24,26)/t14-/m1/s1
InChIKeyPAIWKXSQVWGJRM-CQSZACIVSA-N
XLogP3.19
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-methoxy-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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (CID 146225642) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-methoxy-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-methoxy-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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is CO[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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?
The InChIKey is PAIWKXSQVWGJRM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27FN4O5S/c1-11(2)15-6-13(21)7-16(12(3)4)18(15)23-20(26)24-31(27,28)17-8-22-25-9-14(29-5)10-30-19(17)25/h6-8,11-12,14H,9-10H2,1-5H3,(H2,23,24,26)/t14-/m1/s1.
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-methoxy-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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea has a molecular weight of 454.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is sourced from PubChem (CID 146225642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).