(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine

C20H28FN5 — CID 155877827

IUPAC(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine
SMILESCc1nn(C)c(C)c1CN1C[C@H]2CCN(c3ncccc3F)CC[C@H]2C1
InChIInChI=1S/C20H28FN5/c1-14-18(15(2)24(3)23-14)13-25-11-16-6-9-26(10-7-17(16)12-25)20-19(21)5-4-8-22-20/h4-5,8,16-17H,6-7,9-13H2,1-3H3/t16-,17+
InChIKeyHAZUDDTWLYGFLZ-CALCHBBNSA-N
MW357.48 g/mol
LogP2.92
Rot. Bonds3

About (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine

(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine (PubChem CID 155877827) has the molecular formula C20H28FN5 and a molecular weight of 357.48 g/mol. Its IUPAC name is (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine.

Molecular Properties

Compound Name(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine
PubChem CID155877827
Molecular FormulaC20H28FN5
Molecular Weight357.48 g/mol
Exact Mass357.23
IUPAC Name(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine
SMILESCc1nn(C)c(C)c1CN1C[C@H]2CCN(c3ncccc3F)CC[C@H]2C1
InChIInChI=1S/C20H28FN5/c1-14-18(15(2)24(3)23-14)13-25-11-16-6-9-26(10-7-17(16)12-25)20-19(21)5-4-8-22-20/h4-5,8,16-17H,6-7,9-13H2,1-3H3/t16-,17+
InChIKeyHAZUDDTWLYGFLZ-CALCHBBNSA-N
XLogP2.92
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine?
The IUPAC name of (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine (CID 155877827) is (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine.
What is the SMILES notation for (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine?
The canonical SMILES for (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine is Cc1nn(C)c(C)c1CN1C[C@H]2CCN(c3ncccc3F)CC[C@H]2C1.
What is the InChIKey of (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine?
The InChIKey is HAZUDDTWLYGFLZ-CALCHBBNSA-N. The full InChI is InChI=1S/C20H28FN5/c1-14-18(15(2)24(3)23-14)13-25-11-16-6-9-26(10-7-17(16)12-25)20-19(21)5-4-8-22-20/h4-5,8,16-17H,6-7,9-13H2,1-3H3/t16-,17+.
What are the key properties of (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine?
(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine has a molecular weight of 357.48 g/mol, XLogP of 2.92, 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)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine is sourced from PubChem (CID 155877827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).