(5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

C22H23FN2O3 — CID 154563918

IUPAC(5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCc1cccc(F)c1C(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C22H23FN2O3/c1-15-6-5-9-17(23)21(15)22(27)24-13-18-19(14-24)28-11-10-20(26)25(18)12-16-7-3-2-4-8-16/h2-9,18-19H,10-14H2,1H3/t18-,19-/m0/s1
InChIKeyBPALGVSTQUDEFS-OALUTQOASA-N
MW382.44 g/mol
LogP2.78
Rot. Bonds3

About (5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

(5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154563918) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154563918
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name(5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCc1cccc(F)c1C(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C22H23FN2O3/c1-15-6-5-9-17(23)21(15)22(27)24-13-18-19(14-24)28-11-10-20(26)25(18)12-16-7-3-2-4-8-16/h2-9,18-19H,10-14H2,1H3/t18-,19-/m0/s1
InChIKeyBPALGVSTQUDEFS-OALUTQOASA-N
XLogP2.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154563918) is (5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is Cc1cccc(F)c1C(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is BPALGVSTQUDEFS-OALUTQOASA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-15-6-5-9-17(23)21(15)22(27)24-13-18-19(14-24)28-11-10-20(26)25(18)12-16-7-3-2-4-8-16/h2-9,18-19H,10-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 382.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-benzyl-7-(2-fluoro-6-methylbenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154563918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).