4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

C26H29FN4O — CID 73346624

IUPAC4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC=C)[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C26H29FN4O/c1-2-4-20-22-21-5-3-14-30(21)24(17-8-10-18(11-9-17)25(28)29)23(22)26(32)31(20)15-16-6-12-19(27)13-7-16/h2,6-13,20-24H,1,3-5,14-15H2,(H3,28,29)/t20-,21+,22+,23+,24+/m1/s1
InChIKeyOBSKSQPVOIPCOI-DFWAIWNTSA-N
MW432.54 g/mol
LogP3.85
Rot. Bonds6

About 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide (PubChem CID 73346624) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
PubChem CID73346624
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC=C)[C@H]3[C@@H]3CCCN32)cc1
InChIInChI=1S/C26H29FN4O/c1-2-4-20-22-21-5-3-14-30(21)24(17-8-10-18(11-9-17)25(28)29)23(22)26(32)31(20)15-16-6-12-19(27)13-7-16/h2,6-13,20-24H,1,3-5,14-15H2,(H3,28,29)/t20-,21+,22+,23+,24+/m1/s1
InChIKeyOBSKSQPVOIPCOI-DFWAIWNTSA-N
XLogP3.85
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The IUPAC name of 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide (CID 73346624) is 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The canonical SMILES for 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC=C)[C@H]3[C@@H]3CCCN32)cc1.
What is the InChIKey of 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
The InChIKey is OBSKSQPVOIPCOI-DFWAIWNTSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-2-4-20-22-21-5-3-14-30(21)24(17-8-10-18(11-9-17)25(28)29)23(22)26(32)31(20)15-16-6-12-19(27)13-7-16/h2,6-13,20-24H,1,3-5,14-15H2,(H3,28,29)/t20-,21+,22+,23+,24+/m1/s1.
What are the key properties of 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide?
4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide has a molecular weight of 432.54 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-prop-2-enyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 73346624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).