1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone

C18H17ClF3N3O5S — CID 89286374

IUPAC1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone
SMILESC=C(C)c1nc2ccc(Cl)c(S(=O)(=O)N3C[C@@H]4[C@@H](C3)OCCN4C(=O)C(F)(F)F)c2o1
InChIInChI=1S/C18H17ClF3N3O5S/c1-9(2)16-23-11-4-3-10(19)15(14(11)30-16)31(27,28)24-7-12-13(8-24)29-6-5-25(12)17(26)18(20,21)22/h3-4,12-13H,1,5-8H2,2H3/t12-,13-/m1/s1
InChIKeyCJEKUJNSXAEUPM-CHWSQXEVSA-N
MW479.86 g/mol
LogP2.68
Rot. Bonds3

About 1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone

1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone (PubChem CID 89286374) has the molecular formula C18H17ClF3N3O5S and a molecular weight of 479.86 g/mol. Its IUPAC name is 1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone
PubChem CID89286374
Molecular FormulaC18H17ClF3N3O5S
Molecular Weight479.86 g/mol
Exact Mass479.05
IUPAC Name1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone
SMILESC=C(C)c1nc2ccc(Cl)c(S(=O)(=O)N3C[C@@H]4[C@@H](C3)OCCN4C(=O)C(F)(F)F)c2o1
InChIInChI=1S/C18H17ClF3N3O5S/c1-9(2)16-23-11-4-3-10(19)15(14(11)30-16)31(27,28)24-7-12-13(8-24)29-6-5-25(12)17(26)18(20,21)22/h3-4,12-13H,1,5-8H2,2H3/t12-,13-/m1/s1
InChIKeyCJEKUJNSXAEUPM-CHWSQXEVSA-N
XLogP2.68
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.86
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone (CID 89286374) is 1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone is C=C(C)c1nc2ccc(Cl)c(S(=O)(=O)N3C[C@@H]4[C@@H](C3)OCCN4C(=O)C(F)(F)F)c2o1.
What is the InChIKey of 1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is CJEKUJNSXAEUPM-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H17ClF3N3O5S/c1-9(2)16-23-11-4-3-10(19)15(14(11)30-16)31(27,28)24-7-12-13(8-24)29-6-5-25(12)17(26)18(20,21)22/h3-4,12-13H,1,5-8H2,2H3/t12-,13-/m1/s1.
What are the key properties of 1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone?
1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 479.86 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-6-[(6-chloro-2-prop-1-en-2-yl-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 89286374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).