[(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

C19H24FN5O — CID 155876927

IUPAC[(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
SMILESCn1nccc1CN1CC[C@@H]2CN(C(=O)c3ccnc(F)c3)C[C@@H]2CC1
InChIInChI=1S/C19H24FN5O/c1-23-17(3-7-22-23)13-24-8-4-15-11-25(12-16(15)5-9-24)19(26)14-2-6-21-18(20)10-14/h2-3,6-7,10,15-16H,4-5,8-9,11-13H2,1H3/t15-,16+
InChIKeySTBFUIHGKXAAFZ-IYBDPMFKSA-N
MW357.43 g/mol
LogP1.94
Rot. Bonds3

About [(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

[(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 (PubChem CID 155876927) has the molecular formula C19H24FN5O and a molecular weight of 357.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155876927
Molecular FormulaC19H24FN5O
Molecular Weight357.43 g/mol
Exact Mass357.20
IUPAC Name[(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
SMILESCn1nccc1CN1CC[C@@H]2CN(C(=O)c3ccnc(F)c3)C[C@@H]2CC1
InChIInChI=1S/C19H24FN5O/c1-23-17(3-7-22-23)13-24-8-4-15-11-25(12-16(15)5-9-24)19(26)14-2-6-21-18(20)10-14/h2-3,6-7,10,15-16H,4-5,8-9,11-13H2,1H3/t15-,16+
InChIKeySTBFUIHGKXAAFZ-IYBDPMFKSA-N
XLogP1.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 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

[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-pyrimidin-5-ylmethanone
CID 155877038
[(3aS,8aR)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-methyl-2-pyridinyl)methanone
CID 155877153
1-[(3aR,8aS)-6-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-2-(oxan-4-yl)ethanone
CID 155876930
(3,4-dimethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 79036479
[(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
(3-ethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115686935
(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
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570308
(2-fluoro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300639
(2-fluoro-4-pyridinyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 61295127
1-[(2-methylpyrazol-3-yl)methyl]-4-pyrrolidin-2-ylpiperidine
CID 63255576

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1nccc1CN1CC[C@@H]2CN(C(=O)c3ccnc(F)c3)C[C@@H]2CC1.
What is the InChIKey of [(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?
The InChIKey is STBFUIHGKXAAFZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H24FN5O/c1-23-17(3-7-22-23)13-24-8-4-15-11-25(12-16(15)5-9-24)19(26)14-2-6-21-18(20)10-14/h2-3,6-7,10,15-16H,4-5,8-9,11-13H2,1H3/t15-,16+.
What are the key properties of [(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?
[(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 has a molecular weight of 357.43 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155876927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).