[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone

C20H23N3O — CID 110137413

IUPAC[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1[C@H](c2ccccc2)C[C@H]2NCCCC[C@@H]21
InChIInChI=1S/C20H23N3O/c24-20(16-9-6-11-21-14-16)23-18-10-4-5-12-22-17(18)13-19(23)15-7-2-1-3-8-15/h1-3,6-9,11,14,17-19,22H,4-5,10,12-13H2/t17-,18+,19+/m1/s1
InChIKeyXAZXRSCWDVUNIT-QYZOEREBSA-N
MW321.42 g/mol
LogP3.18
Rot. Bonds2

About [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone

[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone (PubChem CID 110137413) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone
PubChem CID110137413
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1[C@H](c2ccccc2)C[C@H]2NCCCC[C@@H]21
InChIInChI=1S/C20H23N3O/c24-20(16-9-6-11-21-14-16)23-18-10-4-5-12-22-17(18)13-19(23)15-7-2-1-3-8-15/h1-3,6-9,11,14,17-19,22H,4-5,10,12-13H2/t17-,18+,19+/m1/s1
InChIKeyXAZXRSCWDVUNIT-QYZOEREBSA-N
XLogP3.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone (CID 110137413) is [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1[C@H](c2ccccc2)C[C@H]2NCCCC[C@@H]21.
What is the InChIKey of [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is XAZXRSCWDVUNIT-QYZOEREBSA-N. The full InChI is InChI=1S/C20H23N3O/c24-20(16-9-6-11-21-14-16)23-18-10-4-5-12-22-17(18)13-19(23)15-7-2-1-3-8-15/h1-3,6-9,11,14,17-19,22H,4-5,10,12-13H2/t17-,18+,19+/m1/s1.
What are the key properties of [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone?
[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 321.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 110137413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).