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

C20H32N4O2 — CID 155876930

IUPAC1-[(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
SMILESCn1nccc1CN1CC[C@@H]2CN(C(=O)CC3CCOCC3)C[C@@H]2CC1
InChIInChI=1S/C20H32N4O2/c1-22-19(2-7-21-22)15-23-8-3-17-13-24(14-18(17)4-9-23)20(25)12-16-5-10-26-11-6-16/h2,7,16-18H,3-6,8-15H2,1H3/t17-,18+
InChIKeyNCXHVBDKDYHYII-HDICACEKSA-N
MW360.50 g/mol
LogP1.91
Rot. Bonds4

About 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

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 (PubChem CID 155876930) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155876930
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name1-[(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
SMILESCn1nccc1CN1CC[C@@H]2CN(C(=O)CC3CCOCC3)C[C@@H]2CC1
InChIInChI=1S/C20H32N4O2/c1-22-19(2-7-21-22)15-23-8-3-17-13-24(14-18(17)4-9-23)20(25)12-16-5-10-26-11-6-16/h2,7,16-18H,3-6,8-15H2,1H3/t17-,18+
InChIKeyNCXHVBDKDYHYII-HDICACEKSA-N
XLogP1.91
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nccc1CN1CC[C@@H]2CN(C(=O)CC3CCOCC3)C[C@@H]2CC1.
What is the InChIKey of 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?
The InChIKey is NCXHVBDKDYHYII-HDICACEKSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-22-19(2-7-21-22)15-23-8-3-17-13-24(14-18(17)4-9-23)20(25)12-16-5-10-26-11-6-16/h2,7,16-18H,3-6,8-15H2,1H3/t17-,18+.
What are the key properties of 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?
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 has a molecular weight of 360.50 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155876930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).