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

C15H18ClFN2O2 — CID 124816401

IUPAC[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESCN1CCO[C@H]2CN(C(=O)c3ccc(F)c(Cl)c3)C[C@H]2C1
InChIInChI=1S/C15H18ClFN2O2/c1-18-4-5-21-14-9-19(8-11(14)7-18)15(20)10-2-3-13(17)12(16)6-10/h2-3,6,11,14H,4-5,7-9H2,1H3/t11-,14+/m1/s1
InChIKeyIKSKPZNWYZPSAJ-RISCZKNCSA-N
MW312.77 g/mol
LogP1.88
Rot. Bonds1

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

[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone (PubChem CID 124816401) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is [(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone
PubChem CID124816401
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESCN1CCO[C@H]2CN(C(=O)c3ccc(F)c(Cl)c3)C[C@H]2C1
InChIInChI=1S/C15H18ClFN2O2/c1-18-4-5-21-14-9-19(8-11(14)7-18)15(20)10-2-3-13(17)12(16)6-10/h2-3,6,11,14H,4-5,7-9H2,1H3/t11-,14+/m1/s1
InChIKeyIKSKPZNWYZPSAJ-RISCZKNCSA-N
XLogP1.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-chloro-4-fluoro-N-propyl-N-(tetrahydro-3-furanylmethyl)benzamide
CID 91915468
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CID 91915473
2-(3-Chloro-4-fluorobenzoyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45176739
4-(3-Chloro-2-fluorobenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
CID 56911618
((3R*,4R*)-1-(3-chlorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70729359
3-[4-(5-Chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)-2-pyrrolidinone
CID 87054809
3-[4-(3-Chloro-4-fluorobenzoyl)-1,4-diazepan-1-YL]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054810
1-[(5aR,8aS)-7-[(3-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420287
1-[(5aR,8aS)-7-[(2-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420289
3-Chloro-4-fluoro-N-methyl-N-[(oxolan-3-YL)methyl]benzamide
CID 110875849
5-Chloro-2-fluoro-N-methyl-N-[(oxolan-3-YL)methyl]benzamide
CID 110875853
3-[4-(3-Chlorobenzoyl)-1,4-diazepan-1-YL]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054820

Frequently Asked Questions

What is the IUPAC name of [(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone?
The IUPAC name of [(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone (CID 124816401) is [(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone is CN1CCO[C@H]2CN(C(=O)c3ccc(F)c(Cl)c3)C[C@H]2C1.
What is the InChIKey of [(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone?
The InChIKey is IKSKPZNWYZPSAJ-RISCZKNCSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-18-4-5-21-14-9-19(8-11(14)7-18)15(20)10-2-3-13(17)12(16)6-10/h2-3,6,11,14H,4-5,7-9H2,1H3/t11-,14+/m1/s1.
What are the key properties of [(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone?
[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone has a molecular weight of 312.77 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 124816401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).