(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;formic acid

C22H32FN5O4 — CID 155877826

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;formic acid
SMILESCc1nn(C)c(C)c1CN1C[C@H]2CCN(c3ncccc3F)CC[C@H]2C1.O=CO.O=CO
InChIInChI=1S/C20H28FN5.2CH2O2/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;2*2-1-3/h4-5,8,16-17H,6-7,9-13H2,1-3H3;2*1H,(H,2,3)/t16-,17+;;
InChIKeyHDPIBNXVRXVJMQ-VWDRLOGHSA-N
MW449.53 g/mol
LogP2.32
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;formic acid

(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;formic acid (PubChem CID 155877826) has the molecular formula C22H32FN5O4 and a molecular weight of 449.53 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;formic acid.

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;formic acid
PubChem CID155877826
Molecular FormulaC22H32FN5O4
Molecular Weight449.53 g/mol
Exact Mass449.24
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;formic acid
SMILESCc1nn(C)c(C)c1CN1C[C@H]2CCN(c3ncccc3F)CC[C@H]2C1.O=CO.O=CO
InChIInChI=1S/C20H28FN5.2CH2O2/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;2*2-1-3/h4-5,8,16-17H,6-7,9-13H2,1-3H3;2*1H,(H,2,3)/t16-,17+;;
InChIKeyHDPIBNXVRXVJMQ-VWDRLOGHSA-N
XLogP2.32
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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;formic acid?
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;formic acid (CID 155877826) 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;formic acid.
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;formic acid?
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;formic acid is Cc1nn(C)c(C)c1CN1C[C@H]2CCN(c3ncccc3F)CC[C@H]2C1.O=CO.O=CO.
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;formic acid?
The InChIKey is HDPIBNXVRXVJMQ-VWDRLOGHSA-N. The full InChI is InChI=1S/C20H28FN5.2CH2O2/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;2*2-1-3/h4-5,8,16-17H,6-7,9-13H2,1-3H3;2*1H,(H,2,3)/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;formic acid?
(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;formic acid has a molecular weight of 449.53 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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;formic acid is sourced from PubChem (CID 155877826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).