1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone

C21H26N4O2 — CID 110130796

IUPAC1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]2[C@H]1C[C@@H](c1ccccc1)N2C(=O)c1cnn(C)c1
InChIInChI=1S/C21H26N4O2/c1-15(26)24-11-7-6-10-18-20(24)12-19(16-8-4-3-5-9-16)25(18)21(27)17-13-22-23(2)14-17/h3-5,8-9,13-14,18-20H,6-7,10-12H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeyOYKRCAXCOHDINB-SLFFLAALSA-N
MW366.47 g/mol
LogP2.78
Rot. Bonds2

About 1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone

1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone (PubChem CID 110130796) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
PubChem CID110130796
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]2[C@H]1C[C@@H](c1ccccc1)N2C(=O)c1cnn(C)c1
InChIInChI=1S/C21H26N4O2/c1-15(26)24-11-7-6-10-18-20(24)12-19(16-8-4-3-5-9-16)25(18)21(27)17-13-22-23(2)14-17/h3-5,8-9,13-14,18-20H,6-7,10-12H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeyOYKRCAXCOHDINB-SLFFLAALSA-N
XLogP2.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone with MolForge

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Related Compounds

N-[4-[(2S,3aR,8aS)-4-acetyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine-1-carbonyl]phenyl]acetamide
CID 110130795
1-[(2S,3aR,8aS)-4-(2-methylpyrazole-3-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110137405
[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110137434
1-[(2S,3aR,8aS)-4-(5-methylpyrazine-2-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110138103
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
[2-(3-fluorophenyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 70739283
1-[(2S,3aR,8aS)-1-[(2-ethylpyrimidin-5-yl)methyl]-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
CID 110130797
1-[(2S,3aR,8aS)-4-(2-hydroxyethyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110137379
[(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 110137684
[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 42953217
[2-(2-hydroxycyclopentyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 79545074
methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51075508

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The IUPAC name of 1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone (CID 110130796) is 1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The canonical SMILES for 1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone is CC(=O)N1CCCC[C@H]2[C@H]1C[C@@H](c1ccccc1)N2C(=O)c1cnn(C)c1.
What is the InChIKey of 1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The InChIKey is OYKRCAXCOHDINB-SLFFLAALSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15(26)24-11-7-6-10-18-20(24)12-19(16-8-4-3-5-9-16)25(18)21(27)17-13-22-23(2)14-17/h3-5,8-9,13-14,18-20H,6-7,10-12H2,1-2H3/t18-,19-,20+/m0/s1.
What are the key properties of 1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone has a molecular weight of 366.47 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,8aS)-1-(1-methylpyrazole-4-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone is sourced from PubChem (CID 110130796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).