(5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

C22H32N2O3 — CID 155506870

IUPAC(5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(CCCC(=O)c3ccc(C(C)(C)C)cc3)C[C@@H]21
InChIInChI=1S/C22H32N2O3/c1-22(2,3)17-9-7-16(8-10-17)19(25)6-5-12-24-14-18-20(15-24)27-13-11-21(26)23(18)4/h7-10,18,20H,5-6,11-15H2,1-4H3/t18-,20-/m0/s1
InChIKeyGXRFXLPWIQWONM-ICSRJNTNSA-N
MW372.51 g/mol
LogP2.88
Rot. Bonds5

About (5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

(5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 155506870) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID155506870
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(CCCC(=O)c3ccc(C(C)(C)C)cc3)C[C@@H]21
InChIInChI=1S/C22H32N2O3/c1-22(2,3)17-9-7-16(8-10-17)19(25)6-5-12-24-14-18-20(15-24)27-13-11-21(26)23(18)4/h7-10,18,20H,5-6,11-15H2,1-4H3/t18-,20-/m0/s1
InChIKeyGXRFXLPWIQWONM-ICSRJNTNSA-N
XLogP2.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-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)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 155506870) is (5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CN1C(=O)CCO[C@H]2CN(CCCC(=O)c3ccc(C(C)(C)C)cc3)C[C@@H]21.
What is the InChIKey of (5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is GXRFXLPWIQWONM-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-22(2,3)17-9-7-16(8-10-17)19(25)6-5-12-24-14-18-20(15-24)27-13-11-21(26)23(18)4/h7-10,18,20H,5-6,11-15H2,1-4H3/t18-,20-/m0/s1.
What are the key properties of (5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 372.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[4-(4-tert-butylphenyl)-4-oxobutyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 155506870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).