[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone

C15H18F2N2O2 — CID 97420155

IUPAC[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)c3ccc(F)c(F)c3)C[C@@H]2C1
InChIInChI=1S/C15H18F2N2O2/c1-18-4-5-21-14-9-19(8-11(14)7-18)15(20)10-2-3-12(16)13(17)6-10/h2-3,6,11,14H,4-5,7-9H2,1H3/t11-,14+/m0/s1
InChIKeyDWTGZJPBMGLRFK-SMDDNHRTSA-N
MW296.32 g/mol
LogP1.37
Rot. Bonds1

About [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone

[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone (PubChem CID 97420155) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone
PubChem CID97420155
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)c3ccc(F)c(F)c3)C[C@@H]2C1
InChIInChI=1S/C15H18F2N2O2/c1-18-4-5-21-14-9-19(8-11(14)7-18)15(20)10-2-3-12(16)13(17)6-10/h2-3,6,11,14H,4-5,7-9H2,1H3/t11-,14+/m0/s1
InChIKeyDWTGZJPBMGLRFK-SMDDNHRTSA-N
XLogP1.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone with MolForge

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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
4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile
CID 78945954
[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 97369452
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone
CID 97420184
1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 131688423
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone
CID 97420169
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
3-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyridazin-6-one
CID 131691221
1-(3,4-difluorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)azetidine-3-carboxamide
CID 90513583
3,4-difluoro-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide
CID 110709915
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4,6-dichloro-3-pyridinyl)methanone
CID 131689292
1-(3,4-difluorobenzoyl)-N,N-di(propan-2-yl)azetidine-3-carboxamide
CID 90513447

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone (CID 97420155) is [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone is CN1CCO[C@@H]2CN(C(=O)c3ccc(F)c(F)c3)C[C@@H]2C1.
What is the InChIKey of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is DWTGZJPBMGLRFK-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-18-4-5-21-14-9-19(8-11(14)7-18)15(20)10-2-3-12(16)13(17)6-10/h2-3,6,11,14H,4-5,7-9H2,1H3/t11-,14+/m0/s1.
What are the key properties of [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone?
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 296.32 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 97420155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).