(3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

C19H25N3O2 — CID 110136790

IUPAC(3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
SMILESO=C1CCC[C@@H]2[C@@H](CCN2CC(=O)N2CCCc3ccccc32)N1
InChIInChI=1S/C19H25N3O2/c23-18-9-3-8-17-15(20-18)10-12-21(17)13-19(24)22-11-4-6-14-5-1-2-7-16(14)22/h1-2,5,7,15,17H,3-4,6,8-13H2,(H,20,23)/t15-,17-/m1/s1
InChIKeyIKRJYIGNBGDITB-NVXWUHKLSA-N
MW327.43 g/mol
LogP1.71
Rot. Bonds2

About (3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

(3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (PubChem CID 110136790) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
PubChem CID110136790
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
SMILESO=C1CCC[C@@H]2[C@@H](CCN2CC(=O)N2CCCc3ccccc32)N1
InChIInChI=1S/C19H25N3O2/c23-18-9-3-8-17-15(20-18)10-12-21(17)13-19(24)22-11-4-6-14-5-1-2-7-16(14)22/h1-2,5,7,15,17H,3-4,6,8-13H2,(H,20,23)/t15-,17-/m1/s1
InChIKeyIKRJYIGNBGDITB-NVXWUHKLSA-N
XLogP1.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 78942384
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 163343391
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 26518777
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129491201
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2R)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
CID 52536635
9-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 127409897
3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886
4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]pyrazolidine-3,5-dione
CID 110703723
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17424794
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2701096
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60645184
2-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 95321191

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (CID 110136790) is (3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one is O=C1CCC[C@@H]2[C@@H](CCN2CC(=O)N2CCCc3ccccc32)N1.
What is the InChIKey of (3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The InChIKey is IKRJYIGNBGDITB-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-18-9-3-8-17-15(20-18)10-12-21(17)13-19(24)22-11-4-6-14-5-1-2-7-16(14)22/h1-2,5,7,15,17H,3-4,6,8-13H2,(H,20,23)/t15-,17-/m1/s1.
What are the key properties of (3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
(3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one has a molecular weight of 327.43 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 110136790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).