1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone

C20H26N4O2 — CID 110143096

IUPAC1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone
SMILESCN1C[C@@H](c2ccccc2)[C@@H]2[C@H](O)CCN(C(=O)Cn3ccnc3)C[C@H]21
InChIInChI=1S/C20H26N4O2/c1-22-11-16(15-5-3-2-4-6-15)20-17(22)12-24(9-7-18(20)25)19(26)13-23-10-8-21-14-23/h2-6,8,10,14,16-18,20,25H,7,9,11-13H2,1H3/t16-,17+,18+,20-/m0/s1
InChIKeyCPFJZHCLOFEFPX-XFKSJGNHSA-N
MW354.45 g/mol
LogP1.19
Rot. Bonds3

About 1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone

1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone (PubChem CID 110143096) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone
PubChem CID110143096
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone
SMILESCN1C[C@@H](c2ccccc2)[C@@H]2[C@H](O)CCN(C(=O)Cn3ccnc3)C[C@H]21
InChIInChI=1S/C20H26N4O2/c1-22-11-16(15-5-3-2-4-6-15)20-17(22)12-24(9-7-18(20)25)19(26)13-23-10-8-21-14-23/h2-6,8,10,14,16-18,20,25H,7,9,11-13H2,1H3/t16-,17+,18+,20-/m0/s1
InChIKeyCPFJZHCLOFEFPX-XFKSJGNHSA-N
XLogP1.19
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone?
The IUPAC name of 1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone (CID 110143096) is 1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone?
The canonical SMILES for 1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone is CN1C[C@@H](c2ccccc2)[C@@H]2[C@H](O)CCN(C(=O)Cn3ccnc3)C[C@H]21.
What is the InChIKey of 1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone?
The InChIKey is CPFJZHCLOFEFPX-XFKSJGNHSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22-11-16(15-5-3-2-4-6-15)20-17(22)12-24(9-7-18(20)25)19(26)13-23-10-8-21-14-23/h2-6,8,10,14,16-18,20,25H,7,9,11-13H2,1H3/t16-,17+,18+,20-/m0/s1.
What are the key properties of 1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone?
1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone has a molecular weight of 354.45 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,4R,8aS)-4-hydroxy-1-methyl-3-phenyl-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-7-yl]-2-imidazol-1-ylethanone is sourced from PubChem (CID 110143096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).