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

C20H24FN5O4 — CID 155878059

IUPAC[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5-methoxypyrazin-2-yl)methanone;formic acid
SMILESCOc1cnc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)cn1.O=CO
InChIInChI=1S/C19H22FN5O2.CH2O2/c1-27-17-10-22-16(9-23-17)19(26)25-11-13-4-7-24(8-5-14(13)12-25)18-15(20)3-2-6-21-18;2-1-3/h2-3,6,9-10,13-14H,4-5,7-8,11-12H2,1H3;1H,(H,2,3)/t13-,14+;
InChIKeyCZXXZHMKKCMZNT-KAECKJJSSA-N
MW417.44 g/mol
LogP1.71
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]-(5-methoxypyrazin-2-yl)methanone;formic acid

[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5-methoxypyrazin-2-yl)methanone;formic acid (PubChem CID 155878059) has the molecular formula C20H24FN5O4 and a molecular weight of 417.44 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-methoxypyrazin-2-yl)methanone;formic acid.

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-methoxypyrazin-2-yl)methanone;formic acid
PubChem CID155878059
Molecular FormulaC20H24FN5O4
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5-methoxypyrazin-2-yl)methanone;formic acid
SMILESCOc1cnc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)cn1.O=CO
InChIInChI=1S/C19H22FN5O2.CH2O2/c1-27-17-10-22-16(9-23-17)19(26)25-11-13-4-7-24(8-5-14(13)12-25)18-15(20)3-2-6-21-18;2-1-3/h2-3,6,9-10,13-14H,4-5,7-8,11-12H2,1H3;1H,(H,2,3)/t13-,14+;
InChIKeyCZXXZHMKKCMZNT-KAECKJJSSA-N
XLogP1.71
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
(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;formic acid
CID 155877710
(5-methoxypyrazin-2-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749473
3-fluoro-2-[4-(2-methoxyphenyl)piperidin-1-yl]pyridine
CID 171914914
methyl 1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylate
CID 115538419
N-[[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]ethanamine
CID 55111529
tert-butyl (3R)-1-(3-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 129371703
1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-1,3,3-trimethylurea
CID 166603345
[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
CID 124794019
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]ethanone
CID 172891020
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid
CID 120689040

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-methoxypyrazin-2-yl)methanone;formic acid?
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-methoxypyrazin-2-yl)methanone;formic acid (CID 155878059) is [(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5-methoxypyrazin-2-yl)methanone;formic acid.
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-methoxypyrazin-2-yl)methanone;formic acid?
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-methoxypyrazin-2-yl)methanone;formic acid is COc1cnc(C(=O)N2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)cn1.O=CO.
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-methoxypyrazin-2-yl)methanone;formic acid?
The InChIKey is CZXXZHMKKCMZNT-KAECKJJSSA-N. The full InChI is InChI=1S/C19H22FN5O2.CH2O2/c1-27-17-10-22-16(9-23-17)19(26)25-11-13-4-7-24(8-5-14(13)12-25)18-15(20)3-2-6-21-18;2-1-3/h2-3,6,9-10,13-14H,4-5,7-8,11-12H2,1H3;1H,(H,2,3)/t13-,14+;.
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-methoxypyrazin-2-yl)methanone;formic acid?
[(3aR,8aS)-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5-methoxypyrazin-2-yl)methanone;formic acid has a molecular weight of 417.44 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxypyrazin-2-yl)methanone;formic acid is sourced from PubChem (CID 155878059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).