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

C23H30F2N2O5S — CID 167553424

IUPAC1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
SMILESCOC1COc2c(S(=O)(=O)CC(=O)Cc3c(C(C)C)cc(C(F)F)cc3C(C)C)cnn2C1
InChIInChI=1S/C23H30F2N2O5S/c1-13(2)18-6-15(22(24)25)7-19(14(3)4)20(18)8-16(28)12-33(29,30)21-9-26-27-10-17(31-5)11-32-23(21)27/h6-7,9,13-14,17,22H,8,10-12H2,1-5H3
InChIKeyCRWGWPKSWAYFAR-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.06
Rot. Bonds9

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

1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one (PubChem CID 167553424) has the molecular formula C23H30F2N2O5S and a molecular weight of 484.57 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
PubChem CID167553424
Molecular FormulaC23H30F2N2O5S
Molecular Weight484.57 g/mol
Exact Mass484.18
IUPAC Name1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one
SMILESCOC1COc2c(S(=O)(=O)CC(=O)Cc3c(C(C)C)cc(C(F)F)cc3C(C)C)cnn2C1
InChIInChI=1S/C23H30F2N2O5S/c1-13(2)18-6-15(22(24)25)7-19(14(3)4)20(18)8-16(28)12-33(29,30)21-9-26-27-10-17(31-5)11-32-23(21)27/h6-7,9,13-14,17,22H,8,10-12H2,1-5H3
InChIKeyCRWGWPKSWAYFAR-UHFFFAOYSA-N
XLogP4.06
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The IUPAC name of 1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one (CID 167553424) is 1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one.
What is the SMILES notation for 1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The canonical SMILES for 1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one is COC1COc2c(S(=O)(=O)CC(=O)Cc3c(C(C)C)cc(C(F)F)cc3C(C)C)cnn2C1.
What is the InChIKey of 1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
The InChIKey is CRWGWPKSWAYFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O5S/c1-13(2)18-6-15(22(24)25)7-19(14(3)4)20(18)8-16(28)12-33(29,30)21-9-26-27-10-17(31-5)11-32-23(21)27/h6-7,9,13-14,17,22H,8,10-12H2,1-5H3.
What are the key properties of 1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one?
1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one has a molecular weight of 484.57 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]propan-2-one is sourced from PubChem (CID 167553424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).