[(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone

C18H26N2O3 — CID 110136269

IUPAC[(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC[C@@H]3[C@H]2CCN3C)c1OC
InChIInChI=1S/C18H26N2O3/c1-19-12-10-15-14(19)8-4-5-11-20(15)18(21)13-7-6-9-16(22-2)17(13)23-3/h6-7,9,14-15H,4-5,8,10-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyNHSJPUDRAZZWKI-HUUCEWRRSA-N
MW318.42 g/mol
LogP2.40
Rot. Bonds3

About [(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone

[(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone (PubChem CID 110136269) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone
PubChem CID110136269
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC[C@@H]3[C@H]2CCN3C)c1OC
InChIInChI=1S/C18H26N2O3/c1-19-12-10-15-14(19)8-4-5-11-20(15)18(21)13-7-6-9-16(22-2)17(13)23-3/h6-7,9,14-15H,4-5,8,10-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyNHSJPUDRAZZWKI-HUUCEWRRSA-N
XLogP2.40
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone with MolForge

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Related Compounds

(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95316336
[2-(aminomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119469424
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
(2,3-dimethoxyphenyl)-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95770186
[(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 92556233
(2,3-dimethoxyphenyl)-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methanone
CID 91767685
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 42940489
cyclohexyl-(2,3-dimethoxyphenyl)methanone
CID 105076806
2,3,4-trimethoxy-N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]benzamide
CID 7565850
[(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 92563425
(5-chloro-2-methoxyphenyl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95336594
(2,3-dimethoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672070

Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of [(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone (CID 110136269) is [(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone is COc1cccc(C(=O)N2CCCC[C@@H]3[C@H]2CCN3C)c1OC.
What is the InChIKey of [(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone?
The InChIKey is NHSJPUDRAZZWKI-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-19-12-10-15-14(19)8-4-5-11-20(15)18(21)13-7-6-9-16(22-2)17(13)23-3/h6-7,9,14-15H,4-5,8,10-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of [(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone?
[(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone has a molecular weight of 318.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 110136269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).