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

C20H24FN5O — CID 155877820

IUPAC[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1ncnc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)c1C
InChIInChI=1S/C20H24FN5O/c1-13-14(2)23-12-24-18(13)20(27)26-10-15-5-8-25(9-6-16(15)11-26)19-17(21)4-3-7-22-19/h3-4,7,12,15-16H,5-6,8-11H2,1-2H3/t15-,16+
InChIKeyRAZFSQRBKVNETI-IYBDPMFKSA-N
MW369.44 g/mol
LogP2.62
Rot. Bonds2

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

[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone (PubChem CID 155877820) has the molecular formula C20H24FN5O and a molecular weight of 369.44 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]-(5,6-dimethylpyrimidin-4-yl)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]-(5,6-dimethylpyrimidin-4-yl)methanone
PubChem CID155877820
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1ncnc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)c1C
InChIInChI=1S/C20H24FN5O/c1-13-14(2)23-12-24-18(13)20(27)26-10-15-5-8-25(9-6-16(15)11-26)19-17(21)4-3-7-22-19/h3-4,7,12,15-16H,5-6,8-11H2,1-2H3/t15-,16+
InChIKeyRAZFSQRBKVNETI-IYBDPMFKSA-N
XLogP2.62
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.62
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]-(5,6-dimethylpyrimidin-4-yl)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]-(5,6-dimethylpyrimidin-4-yl)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]-(5,6-dimethylpyrimidin-4-yl)methanone (CID 155877820) is [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)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]-(5,6-dimethylpyrimidin-4-yl)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]-(5,6-dimethylpyrimidin-4-yl)methanone is Cc1ncnc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)c1C.
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]-(5,6-dimethylpyrimidin-4-yl)methanone?
The InChIKey is RAZFSQRBKVNETI-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-13-14(2)23-12-24-18(13)20(27)26-10-15-5-8-25(9-6-16(15)11-26)19-17(21)4-3-7-22-19/h3-4,7,12,15-16H,5-6,8-11H2,1-2H3/t15-,16+.
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]-(5,6-dimethylpyrimidin-4-yl)methanone?
[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone has a molecular weight of 369.44 g/mol, XLogP of 2.62, 2 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]-(5,6-dimethylpyrimidin-4-yl)methanone is sourced from PubChem (CID 155877820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).