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

C20H27N3O3 — CID 154819980

IUPAC(5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(C3CCN(C(=O)c4ccccc4)CC3)C[C@@H]21
InChIInChI=1S/C20H27N3O3/c1-21-17-13-23(14-18(17)26-12-9-19(21)24)16-7-10-22(11-8-16)20(25)15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3/t17-,18-/m0/s1
InChIKeyIDKPBBHIRJLLGK-ROUUACIJSA-N
MW357.45 g/mol
LogP1.22
Rot. Bonds2

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

(5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154819980) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154819980
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(C3CCN(C(=O)c4ccccc4)CC3)C[C@@H]21
InChIInChI=1S/C20H27N3O3/c1-21-17-13-23(14-18(17)26-12-9-19(21)24)16-7-10-22(11-8-16)20(25)15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3/t17-,18-/m0/s1
InChIKeyIDKPBBHIRJLLGK-ROUUACIJSA-N
XLogP1.22
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154568012
phenyl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 2822452
(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135818
(3aR,6aR)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133118738
(3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72902868
[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
CID 124798189
(2S)-1-benzoyl-3-methyl-2-phenyl-1,3-diazinan-4-one
CID 101008763
1-[4-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)piperidin-1-yl]ethanone
CID 162790586
(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
[4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone
CID 133122837
[(4S,5S)-4-hydroxy-5-(4-methyl-1,4-diazepan-1-yl)azepan-1-yl]-phenylmethanone
CID 110128311
phenyl-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164762

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154819980) is (5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-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-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CN1C(=O)CCO[C@H]2CN(C3CCN(C(=O)c4ccccc4)CC3)C[C@@H]21.
What is the InChIKey of (5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is IDKPBBHIRJLLGK-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-21-17-13-23(14-18(17)26-12-9-19(21)24)16-7-10-22(11-8-16)20(25)15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of (5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 357.45 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154819980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).