(8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C21H19FINO5 — CID 169199224

IUPAC(8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)Cc1ccc(-c3ccc(I)cc3F)cc1)OCCO2
InChIInChI=1S/C21H19FINO5/c22-17-10-15(23)5-6-16(17)14-3-1-13(2-4-14)9-19(25)24-12-21(28-7-8-29-21)11-18(24)20(26)27/h1-6,10,18H,7-9,11-12H2,(H,26,27)/t18-/m0/s1
InChIKeyWGNWIZDGFQKUCU-SFHVURJKSA-N
MW511.29 g/mol
LogP3.07
Rot. Bonds4

About (8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 169199224) has the molecular formula C21H19FINO5 and a molecular weight of 511.29 g/mol. Its IUPAC name is (8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID169199224
Molecular FormulaC21H19FINO5
Molecular Weight511.29 g/mol
Exact Mass511.03
IUPAC Name(8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)Cc1ccc(-c3ccc(I)cc3F)cc1)OCCO2
InChIInChI=1S/C21H19FINO5/c22-17-10-15(23)5-6-16(17)14-3-1-13(2-4-14)9-19(25)24-12-21(28-7-8-29-21)11-18(24)20(26)27/h1-6,10,18H,7-9,11-12H2,(H,26,27)/t18-/m0/s1
InChIKeyWGNWIZDGFQKUCU-SFHVURJKSA-N
XLogP3.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.29
LogP ≤ 53.07
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 (8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 169199224) is (8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is O=C(O)[C@@H]1CC2(CN1C(=O)Cc1ccc(-c3ccc(I)cc3F)cc1)OCCO2.
What is the InChIKey of (8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is WGNWIZDGFQKUCU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19FINO5/c22-17-10-15(23)5-6-16(17)14-3-1-13(2-4-14)9-19(25)24-12-21(28-7-8-29-21)11-18(24)20(26)27/h1-6,10,18H,7-9,11-12H2,(H,26,27)/t18-/m0/s1.
What are the key properties of (8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 511.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[4-(2-fluoro-4-iodophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 169199224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).