2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid

C18H16F2IN3O3 — CID 175410820

IUPAC2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid
SMILESCCC(C(=O)O)(c1ncn2c1C[C@@H](F)C2)N1Cc2c(F)cc(I)cc2C1=O
InChIInChI=1S/C18H16F2IN3O3/c1-2-18(17(26)27,15-14-3-9(19)6-23(14)8-22-15)24-7-12-11(16(24)25)4-10(21)5-13(12)20/h4-5,8-9H,2-3,6-7H2,1H3,(H,26,27)/t9-,18?/m1/s1
InChIKeyLHDPCPQRBIIASN-XSOCLTCRSA-N
MW487.24 g/mol
LogP2.87
Rot. Bonds4

About 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid

2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid (PubChem CID 175410820) has the molecular formula C18H16F2IN3O3 and a molecular weight of 487.24 g/mol. Its IUPAC name is 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid
PubChem CID175410820
Molecular FormulaC18H16F2IN3O3
Molecular Weight487.24 g/mol
Exact Mass487.02
IUPAC Name2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid
SMILESCCC(C(=O)O)(c1ncn2c1C[C@@H](F)C2)N1Cc2c(F)cc(I)cc2C1=O
InChIInChI=1S/C18H16F2IN3O3/c1-2-18(17(26)27,15-14-3-9(19)6-23(14)8-22-15)24-7-12-11(16(24)25)4-10(21)5-13(12)20/h4-5,8-9H,2-3,6-7H2,1H3,(H,26,27)/t9-,18?/m1/s1
InChIKeyLHDPCPQRBIIASN-XSOCLTCRSA-N
XLogP2.87
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid?
The IUPAC name of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid (CID 175410820) is 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid.
What is the SMILES notation for 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid?
The canonical SMILES for 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid is CCC(C(=O)O)(c1ncn2c1C[C@@H](F)C2)N1Cc2c(F)cc(I)cc2C1=O.
What is the InChIKey of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid?
The InChIKey is LHDPCPQRBIIASN-XSOCLTCRSA-N. The full InChI is InChI=1S/C18H16F2IN3O3/c1-2-18(17(26)27,15-14-3-9(19)6-23(14)8-22-15)24-7-12-11(16(24)25)4-10(21)5-13(12)20/h4-5,8-9H,2-3,6-7H2,1H3,(H,26,27)/t9-,18?/m1/s1.
What are the key properties of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid?
2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid has a molecular weight of 487.24 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)butanoic acid is sourced from PubChem (CID 175410820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).