7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole

C18H23ClFN3O3S — CID 118540358

IUPAC7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCN4C[C@@H](F)C[C@H]4C3)c2o1
InChIInChI=1S/C18H23ClFN3O3S/c1-18(2,3)17-21-14-5-4-13(19)16(15(14)26-17)27(24,25)23-7-6-22-9-11(20)8-12(22)10-23/h4-5,11-12H,6-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyAHMSXGAHSILWIC-RYUDHWBXSA-N
MW415.92 g/mol
LogP3.20
Rot. Bonds2

About 7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole

7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole (PubChem CID 118540358) has the molecular formula C18H23ClFN3O3S and a molecular weight of 415.92 g/mol. Its IUPAC name is 7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole
PubChem CID118540358
Molecular FormulaC18H23ClFN3O3S
Molecular Weight415.92 g/mol
Exact Mass415.11
IUPAC Name7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCN4C[C@@H](F)C[C@H]4C3)c2o1
InChIInChI=1S/C18H23ClFN3O3S/c1-18(2,3)17-21-14-5-4-13(19)16(15(14)26-17)27(24,25)23-7-6-22-9-11(20)8-12(22)10-23/h4-5,11-12H,6-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyAHMSXGAHSILWIC-RYUDHWBXSA-N
XLogP3.20
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole?
The IUPAC name of 7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole (CID 118540358) is 7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole.
What is the SMILES notation for 7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole?
The canonical SMILES for 7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCN4C[C@@H](F)C[C@H]4C3)c2o1.
What is the InChIKey of 7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole?
The InChIKey is AHMSXGAHSILWIC-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H23ClFN3O3S/c1-18(2,3)17-21-14-5-4-13(19)16(15(14)26-17)27(24,25)23-7-6-22-9-11(20)8-12(22)10-23/h4-5,11-12H,6-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole?
7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole has a molecular weight of 415.92 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole is sourced from PubChem (CID 118540358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).