1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone

C20H25N3O — CID 110136317

IUPAC1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2[C@H]1CCN2Cc1cccc2ncccc12
InChIInChI=1S/C20H25N3O/c1-15(24)23-12-3-2-9-19-20(23)10-13-22(19)14-16-6-4-8-18-17(16)7-5-11-21-18/h4-8,11,19-20H,2-3,9-10,12-14H2,1H3/t19-,20-/m1/s1
InChIKeyVEHZMRKVMQEKKX-WOJBJXKFSA-N
MW323.44 g/mol
LogP3.21
Rot. Bonds2

About 1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone

1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone (PubChem CID 110136317) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
PubChem CID110136317
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2[C@H]1CCN2Cc1cccc2ncccc12
InChIInChI=1S/C20H25N3O/c1-15(24)23-12-3-2-9-19-20(23)10-13-22(19)14-16-6-4-8-18-17(16)7-5-11-21-18/h4-8,11,19-20H,2-3,9-10,12-14H2,1H3/t19-,20-/m1/s1
InChIKeyVEHZMRKVMQEKKX-WOJBJXKFSA-N
XLogP3.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The IUPAC name of 1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone (CID 110136317) is 1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-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]1CCN2Cc1cccc2ncccc12.
What is the InChIKey of 1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
The InChIKey is VEHZMRKVMQEKKX-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H25N3O/c1-15(24)23-12-3-2-9-19-20(23)10-13-22(19)14-16-6-4-8-18-17(16)7-5-11-21-18/h4-8,11,19-20H,2-3,9-10,12-14H2,1H3/t19-,20-/m1/s1.
What are the key properties of 1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone?
1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone has a molecular weight of 323.44 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone is sourced from PubChem (CID 110136317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).