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

C18H26N2O2 — CID 110137379

IUPAC1-[(2S,3aR,8aS)-4-(2-hydroxyethyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
SMILESCC(=O)N1[C@H](c2ccccc2)C[C@@H]2[C@@H]1CCCCN2CCO
InChIInChI=1S/C18H26N2O2/c1-14(22)20-16-9-5-6-10-19(11-12-21)18(16)13-17(20)15-7-3-2-4-8-15/h2-4,7-8,16-18,21H,5-6,9-13H2,1H3/t16-,17-,18+/m0/s1
InChIKeyAPTXWXYGGDIIET-OKZBNKHCSA-N
MW302.42 g/mol
LogP2.20
Rot. Bonds3

About 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

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 (PubChem CID 110137379) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2S,3aR,8aS)-4-(2-hydroxyethyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
PubChem CID110137379
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[(2S,3aR,8aS)-4-(2-hydroxyethyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
SMILESCC(=O)N1[C@H](c2ccccc2)C[C@@H]2[C@@H]1CCCCN2CCO
InChIInChI=1S/C18H26N2O2/c1-14(22)20-16-9-5-6-10-19(11-12-21)18(16)13-17(20)15-7-3-2-4-8-15/h2-4,7-8,16-18,21H,5-6,9-13H2,1H3/t16-,17-,18+/m0/s1
InChIKeyAPTXWXYGGDIIET-OKZBNKHCSA-N
XLogP2.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone
CID 110137313
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
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
2-(2-phenylpiperidin-1-yl)acetic acid
CID 23201321
benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride
CID 21153815
benzene;2-[(2R)-2-cyclohexylpyrrolidin-1-yl]ethanol
CID 143494141
1-ethyl-2-phenylazepane
CID 59678181
[(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
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-butyl-2-phenylpiperidine
CID 10036306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1[C@H](c2ccccc2)C[C@@H]2[C@@H]1CCCCN2CCO.
What is the InChIKey of 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?
The InChIKey is APTXWXYGGDIIET-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-14(22)20-16-9-5-6-10-19(11-12-21)18(16)13-17(20)15-7-3-2-4-8-15/h2-4,7-8,16-18,21H,5-6,9-13H2,1H3/t16-,17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 302.42 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110137379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).