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

C18H24FN5 — CID 155877711

IUPAC(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine
SMILESCc1cc(CN2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n[nH]1
InChIInChI=1S/C18H24FN5/c1-13-9-16(22-21-13)12-23-10-14-4-7-24(8-5-15(14)11-23)18-17(19)3-2-6-20-18/h2-3,6,9,14-15H,4-5,7-8,10-12H2,1H3,(H,21,22)/t14-,15+
InChIKeyORDNYBCWJLKOEY-GASCZTMLSA-N
MW329.42 g/mol
LogP2.60
Rot. Bonds3

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

(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine (PubChem CID 155877711) has the molecular formula C18H24FN5 and a molecular weight of 329.42 g/mol. Its IUPAC name is (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-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-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine
PubChem CID155877711
Molecular FormulaC18H24FN5
Molecular Weight329.42 g/mol
Exact Mass329.20
IUPAC Name(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine
SMILESCc1cc(CN2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n[nH]1
InChIInChI=1S/C18H24FN5/c1-13-9-16(22-21-13)12-23-10-14-4-7-24(8-5-15(14)11-23)18-17(19)3-2-6-20-18/h2-3,6,9,14-15H,4-5,7-8,10-12H2,1H3,(H,21,22)/t14-,15+
InChIKeyORDNYBCWJLKOEY-GASCZTMLSA-N
XLogP2.60
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-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-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine (CID 155877711) is (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-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-[(5-methyl-1H-pyrazol-3-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-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine is Cc1cc(CN2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)n[nH]1.
What is the InChIKey of (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine?
The InChIKey is ORDNYBCWJLKOEY-GASCZTMLSA-N. The full InChI is InChI=1S/C18H24FN5/c1-13-9-16(22-21-13)12-23-10-14-4-7-24(8-5-15(14)11-23)18-17(19)3-2-6-20-18/h2-3,6,9,14-15H,4-5,7-8,10-12H2,1H3,(H,21,22)/t14-,15+.
What are the key properties of (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine?
(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine has a molecular weight of 329.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-6-(3-fluoro-2-pyridinyl)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine is sourced from PubChem (CID 155877711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).