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

C22H32FN5O4 — CID 155877822

IUPAC(3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid
SMILESCCc1nc(CN2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)c(C)[nH]1.O=CO.O=CO
InChIInChI=1S/C20H28FN5.2CH2O2/c1-3-19-23-14(2)18(24-19)13-25-11-15-6-9-26(10-7-16(15)12-25)20-17(21)5-4-8-22-20;2*2-1-3/h4-5,8,15-16H,3,6-7,9-13H2,1-2H3,(H,23,24);2*1H,(H,2,3)/t15-,16+;;
InChIKeyWVNRTKGHHXBEHZ-TYIJTUDGSA-N
MW449.53 g/mol
LogP2.56
Rot. Bonds4

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

(3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid (PubChem CID 155877822) has the molecular formula C22H32FN5O4 and a molecular weight of 449.53 g/mol. Its IUPAC name is (3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid.

Molecular Properties

Compound Name(3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid
PubChem CID155877822
Molecular FormulaC22H32FN5O4
Molecular Weight449.53 g/mol
Exact Mass449.24
IUPAC Name(3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid
SMILESCCc1nc(CN2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)c(C)[nH]1.O=CO.O=CO
InChIInChI=1S/C20H28FN5.2CH2O2/c1-3-19-23-14(2)18(24-19)13-25-11-15-6-9-26(10-7-16(15)12-25)20-17(21)5-4-8-22-20;2*2-1-3/h4-5,8,15-16H,3,6-7,9-13H2,1-2H3,(H,23,24);2*1H,(H,2,3)/t15-,16+;;
InChIKeyWVNRTKGHHXBEHZ-TYIJTUDGSA-N
XLogP2.56
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid?
The IUPAC name of (3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid (CID 155877822) is (3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid.
What is the SMILES notation for (3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid?
The canonical SMILES for (3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid is CCc1nc(CN2C[C@H]3CCN(c4ncccc4F)CC[C@H]3C2)c(C)[nH]1.O=CO.O=CO.
What is the InChIKey of (3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid?
The InChIKey is WVNRTKGHHXBEHZ-TYIJTUDGSA-N. The full InChI is InChI=1S/C20H28FN5.2CH2O2/c1-3-19-23-14(2)18(24-19)13-25-11-15-6-9-26(10-7-16(15)12-25)20-17(21)5-4-8-22-20;2*2-1-3/h4-5,8,15-16H,3,6-7,9-13H2,1-2H3,(H,23,24);2*1H,(H,2,3)/t15-,16+;;.
What are the key properties of (3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid?
(3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-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 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine;formic acid is sourced from PubChem (CID 155877822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).