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

C19H24N4O — CID 110137434

IUPAC[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2[C@H](c3ccccc3)C[C@H]3NCCCC[C@@H]32)cn1
InChIInChI=1S/C19H24N4O/c1-22-13-15(12-21-22)19(24)23-17-9-5-6-10-20-16(17)11-18(23)14-7-3-2-4-8-14/h2-4,7-8,12-13,16-18,20H,5-6,9-11H2,1H3/t16-,17+,18+/m1/s1
InChIKeyWXLQYYDZXFYWRX-SQNIBIBYSA-N
MW324.43 g/mol
LogP2.52
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]-(1-methylpyrazol-4-yl)methanone

[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 110137434) has the molecular formula C19H24N4O and a molecular weight of 324.43 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]-(1-methylpyrazol-4-yl)methanone.

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]-(1-methylpyrazol-4-yl)methanone
PubChem CID110137434
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2[C@H](c3ccccc3)C[C@H]3NCCCC[C@@H]32)cn1
InChIInChI=1S/C19H24N4O/c1-22-13-15(12-21-22)19(24)23-17-9-5-6-10-20-16(17)11-18(23)14-7-3-2-4-8-14/h2-4,7-8,12-13,16-18,20H,5-6,9-11H2,1H3/t16-,17+,18+/m1/s1
InChIKeyWXLQYYDZXFYWRX-SQNIBIBYSA-N
XLogP2.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-(1-methylpyrazol-4-yl)methanone?
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]-(1-methylpyrazol-4-yl)methanone (CID 110137434) is [(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(1-methylpyrazol-4-yl)methanone.
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]-(1-methylpyrazol-4-yl)methanone?
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]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2[C@H](c3ccccc3)C[C@H]3NCCCC[C@@H]32)cn1.
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]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is WXLQYYDZXFYWRX-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-22-13-15(12-21-22)19(24)23-17-9-5-6-10-20-16(17)11-18(23)14-7-3-2-4-8-14/h2-4,7-8,12-13,16-18,20H,5-6,9-11H2,1H3/t16-,17+,18+/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]-(1-methylpyrazol-4-yl)methanone?
[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 324.43 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 110137434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).