[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone

C20H23FN4O2 — CID 155877953

IUPAC[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n1
InChIInChI=1S/C20H23FN4O2/c1-27-18-6-2-5-17(23-18)20(26)25-12-14-7-10-24(11-8-15(14)13-25)19-16(21)4-3-9-22-19/h2-6,9,14-15H,7-8,10-13H2,1H3/t14-,15+
InChIKeyFQOXNDHYIAIGDC-GASCZTMLSA-N
MW370.43 g/mol
LogP2.61
Rot. Bonds3

About [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone

[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone (PubChem CID 155877953) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone
PubChem CID155877953
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n1
InChIInChI=1S/C20H23FN4O2/c1-27-18-6-2-5-17(23-18)20(26)25-12-14-7-10-24(11-8-15(14)13-25)19-16(21)4-3-9-22-19/h2-6,9,14-15H,7-8,10-13H2,1H3/t14-,15+
InChIKeyFQOXNDHYIAIGDC-GASCZTMLSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone?
The IUPAC name of [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone (CID 155877953) is [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone.
What is the SMILES notation for [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone?
The canonical SMILES for [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone is COc1cccc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n1.
What is the InChIKey of [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone?
The InChIKey is FQOXNDHYIAIGDC-GASCZTMLSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-27-18-6-2-5-17(23-18)20(26)25-12-14-7-10-24(11-8-15(14)13-25)19-16(21)4-3-9-22-19/h2-6,9,14-15H,7-8,10-13H2,1H3/t14-,15+.
What are the key properties of [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone?
[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone has a molecular weight of 370.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(6-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 155877953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).