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

C18H21FN4O3 — CID 154566869

IUPAC(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(C(=O)CCc3nc4ccc(F)cc4[nH]3)C[C@@H]21
InChIInChI=1S/C18H21FN4O3/c1-22-14-9-23(10-15(14)26-7-6-17(22)24)18(25)5-4-16-20-12-3-2-11(19)8-13(12)21-16/h2-3,8,14-15H,4-7,9-10H2,1H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyZZCJOMMWKGIRAG-GJZGRUSLSA-N
MW360.39 g/mol
LogP1.09
Rot. Bonds3

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

(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154566869) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is (5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154566869
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(C(=O)CCc3nc4ccc(F)cc4[nH]3)C[C@@H]21
InChIInChI=1S/C18H21FN4O3/c1-22-14-9-23(10-15(14)26-7-6-17(22)24)18(25)5-4-16-20-12-3-2-11(19)8-13(12)21-16/h2-3,8,14-15H,4-7,9-10H2,1H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyZZCJOMMWKGIRAG-GJZGRUSLSA-N
XLogP1.09
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154816866
(5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid
CID 163333401
1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 72897161
1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 72925601
7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175643383
3-(6-hydroxy-1H-benzimidazol-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 141321020
3-(6-fluoro-1H-benzimidazol-2-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 74240102
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]ethanone
CID 118774627
(2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide
CID 129399604
3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 42483506
(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42406527
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 110085812

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154566869) is (5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-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-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CN1C(=O)CCO[C@H]2CN(C(=O)CCc3nc4ccc(F)cc4[nH]3)C[C@@H]21.
What is the InChIKey of (5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is ZZCJOMMWKGIRAG-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-22-14-9-23(10-15(14)26-7-6-17(22)24)18(25)5-4-16-20-12-3-2-11(19)8-13(12)21-16/h2-3,8,14-15H,4-7,9-10H2,1H3,(H,20,21)/t14-,15-/m0/s1.
What are the key properties of (5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 360.39 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154566869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).