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

C19H24N4O — CID 110137678

IUPAC[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H](c2ccccc2)[C@@H]2NCCCC[C@@H]21
InChIInChI=1S/C19H24N4O/c1-22-17(10-12-21-22)19(24)23-13-15(14-7-3-2-4-8-14)18-16(23)9-5-6-11-20-18/h2-4,7-8,10,12,15-16,18,20H,5-6,9,11,13H2,1H3/t15-,16-,18-/m0/s1
InChIKeySDCAACMUVMRNAP-BQFCYCMXSA-N
MW324.43 g/mol
LogP2.17
Rot. Bonds2

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

[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 110137678) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID110137678
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H](c2ccccc2)[C@@H]2NCCCC[C@@H]21
InChIInChI=1S/C19H24N4O/c1-22-17(10-12-21-22)19(24)23-13-15(14-7-3-2-4-8-14)18-16(23)9-5-6-11-20-18/h2-4,7-8,10,12,15-16,18,20H,5-6,9,11,13H2,1H3/t15-,16-,18-/m0/s1
InChIKeySDCAACMUVMRNAP-BQFCYCMXSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 110137678) is [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1C[C@@H](c2ccccc2)[C@@H]2NCCCC[C@@H]21.
What is the InChIKey of [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is SDCAACMUVMRNAP-BQFCYCMXSA-N. The full InChI is InChI=1S/C19H24N4O/c1-22-17(10-12-21-22)19(24)23-13-15(14-7-3-2-4-8-14)18-16(23)9-5-6-11-20-18/h2-4,7-8,10,12,15-16,18,20H,5-6,9,11,13H2,1H3/t15-,16-,18-/m0/s1.
What are the key properties of [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 324.43 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 110137678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).