tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate

C27H38FN3O6S — CID 167616388

IUPACtert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CC(CNC(=O)OC(C)(C)C)CO2
InChIInChI=1S/C27H38FN3O6S/c1-16(2)21-8-19(28)9-22(17(3)4)23(21)10-20(32)15-38(34,35)24-11-25-31(30-24)13-18(14-36-25)12-29-26(33)37-27(5,6)7/h8-9,11,16-18H,10,12-15H2,1-7H3,(H,29,33)
InChIKeyLUNILLSFVKSALB-UHFFFAOYSA-N
MW551.68 g/mol
LogP4.39
Rot. Bonds9

About tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate

tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate (PubChem CID 167616388) has the molecular formula C27H38FN3O6S and a molecular weight of 551.68 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate
PubChem CID167616388
Molecular FormulaC27H38FN3O6S
Molecular Weight551.68 g/mol
Exact Mass551.25
IUPAC Nametert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CC(CNC(=O)OC(C)(C)C)CO2
InChIInChI=1S/C27H38FN3O6S/c1-16(2)21-8-19(28)9-22(17(3)4)23(21)10-20(32)15-38(34,35)24-11-25-31(30-24)13-18(14-36-25)12-29-26(33)37-27(5,6)7/h8-9,11,16-18H,10,12-15H2,1-7H3,(H,29,33)
InChIKeyLUNILLSFVKSALB-UHFFFAOYSA-N
XLogP4.39
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate (CID 167616388) is tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CC(CNC(=O)OC(C)(C)C)CO2.
What is the InChIKey of tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate?
The InChIKey is LUNILLSFVKSALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O6S/c1-16(2)21-8-19(28)9-22(17(3)4)23(21)10-20(32)15-38(34,35)24-11-25-31(30-24)13-18(14-36-25)12-29-26(33)37-27(5,6)7/h8-9,11,16-18H,10,12-15H2,1-7H3,(H,29,33).
What are the key properties of tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate?
tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate has a molecular weight of 551.68 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]carbamate is sourced from PubChem (CID 167616388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).