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

C21H28F2N2O2 — CID 154821266

IUPAC(5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C1CCO[C@H]2CN(CC3CCC(F)(F)CC3)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H28F2N2O2/c22-21(23)9-6-17(7-10-21)12-24-14-18-19(15-24)27-11-8-20(26)25(18)13-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2/t18-,19-/m0/s1
InChIKeyXJNHEEGMYJJWJX-OALUTQOASA-N
MW378.46 g/mol
LogP3.31
Rot. Bonds4

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

(5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154821266) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154821266
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC Name(5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C1CCO[C@H]2CN(CC3CCC(F)(F)CC3)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H28F2N2O2/c22-21(23)9-6-17(7-10-21)12-24-14-18-19(15-24)27-11-8-20(26)25(18)13-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2/t18-,19-/m0/s1
InChIKeyXJNHEEGMYJJWJX-OALUTQOASA-N
XLogP3.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420286
(4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134810665
1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 127023497
1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
CID 138713266
1-[(8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
CID 138713643
(5aS,8aS)-7-(3,4-Difluorobenzoyl)-5-methyloctahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154568012
1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
CID 156488013
1-[(4aS,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
CID 156488194
7-(3,4-Difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 178846157
1-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2,2-trifluoroethanone
CID 49794890
4-(3-Ethoxypropanoyl)-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane
CID 56914576
1-(2-Fluorobenzyl)-4-[(4-isopropyl-2-morpholinyl)acetyl]-1,4-diazepane
CID 70718975

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154821266) is (5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-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-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is O=C1CCO[C@H]2CN(CC3CCC(F)(F)CC3)C[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is XJNHEEGMYJJWJX-OALUTQOASA-N. The full InChI is InChI=1S/C21H28F2N2O2/c22-21(23)9-6-17(7-10-21)12-24-14-18-19(15-24)27-11-8-20(26)25(18)13-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2/t18-,19-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 378.46 g/mol, XLogP of 3.31, 4 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-[(4,4-difluorocyclohexyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154821266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).