(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C19H24N4O4S — CID 56775154

IUPAC(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]21
InChIInChI=1S/C19H24N4O4S/c1-21-8-7-20-18(21)12-23-16-10-22(11-17(16)27-13-19(23)24)9-14-3-5-15(6-4-14)28(2,25)26/h3-8,16-17H,9-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyXGDLOHQBLSMVAQ-SJORKVTESA-N
MW404.49 g/mol
LogP0.44
Rot. Bonds5

About (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775154) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775154
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]21
InChIInChI=1S/C19H24N4O4S/c1-21-8-7-20-18(21)12-23-16-10-22(11-17(16)27-13-19(23)24)9-14-3-5-15(6-4-14)28(2,25)26/h3-8,16-17H,9-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyXGDLOHQBLSMVAQ-SJORKVTESA-N
XLogP0.44
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775154) is (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cn1ccnc1CN1C(=O)CO[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is XGDLOHQBLSMVAQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-21-8-7-20-18(21)12-23-16-10-22(11-17(16)27-13-19(23)24)9-14-3-5-15(6-4-14)28(2,25)26/h3-8,16-17H,9-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 404.49 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).