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

C21H25FN4O3 — CID 155877836

IUPAC[(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid
SMILESCc1cc(N2CC[C@@H]3CN(C(=O)c4ccnc(F)c4)C[C@@H]3CC2)ccn1.O=CO
InChIInChI=1S/C20H23FN4O.CH2O2/c1-14-10-18(3-7-22-14)24-8-4-16-12-25(13-17(16)5-9-24)20(26)15-2-6-23-19(21)11-15;2-1-3/h2-3,6-7,10-11,16-17H,4-5,8-9,12-13H2,1H3;1H,(H,2,3)/t16-,17+;
InChIKeyIAKCNKAKNADLCJ-OKZTUQRJSA-N
MW400.45 g/mol
LogP2.61
Rot. Bonds2

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

[(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid (PubChem CID 155877836) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is [(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid.

Molecular Properties

Compound Name[(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid
PubChem CID155877836
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name[(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid
SMILESCc1cc(N2CC[C@@H]3CN(C(=O)c4ccnc(F)c4)C[C@@H]3CC2)ccn1.O=CO
InChIInChI=1S/C20H23FN4O.CH2O2/c1-14-10-18(3-7-22-14)24-8-4-16-12-25(13-17(16)5-9-24)20(26)15-2-6-23-19(21)11-15;2-1-3/h2-3,6-7,10-11,16-17H,4-5,8-9,12-13H2,1H3;1H,(H,2,3)/t16-,17+;
InChIKeyIAKCNKAKNADLCJ-OKZTUQRJSA-N
XLogP2.61
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

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Related Compounds

(3,4-dimethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 79036479
[(3aR,8aS)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone
CID 155876927
(2-fluoro-4-pyridinyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 143331282
(2-fluoro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678232
(3-hydroxyphenyl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 133464338
(3-ethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115686935
N-[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]acetamide
CID 113228864
(2-fluoro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300639
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570308
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415
2-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]propanamide
CID 139934483
1-(2-fluoropyridine-4-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 61292738

Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid?
The IUPAC name of [(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid (CID 155877836) is [(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid.
What is the SMILES notation for [(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid?
The canonical SMILES for [(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid is Cc1cc(N2CC[C@@H]3CN(C(=O)c4ccnc(F)c4)C[C@@H]3CC2)ccn1.O=CO.
What is the InChIKey of [(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid?
The InChIKey is IAKCNKAKNADLCJ-OKZTUQRJSA-N. The full InChI is InChI=1S/C20H23FN4O.CH2O2/c1-14-10-18(3-7-22-14)24-8-4-16-12-25(13-17(16)5-9-24)20(26)15-2-6-23-19(21)11-15;2-1-3/h2-3,6-7,10-11,16-17H,4-5,8-9,12-13H2,1H3;1H,(H,2,3)/t16-,17+;.
What are the key properties of [(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid?
[(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid has a molecular weight of 400.45 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aR)-6-(2-methyl-4-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2-fluoro-4-pyridinyl)methanone;formic acid is sourced from PubChem (CID 155877836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).