(4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

C17H13FINO4 — CID 70017366

IUPAC(4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESC[C@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@@H]2c1ccc(F)c(I)c1
InChIInChI=1S/C17H13FINO4/c1-7-16-15(17(22)24-7)13(8-2-3-9(18)10(19)4-8)14-11(20-16)5-23-6-12(14)21/h2-4,7,13,20H,5-6H2,1H3/t7-,13+/m1/s1
InChIKeyBNBXMSPPNQLBSM-UHLUBPPHSA-N
MW441.20 g/mol
LogP2.17
Rot. Bonds1

About (4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

(4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (PubChem CID 70017366) has the molecular formula C17H13FINO4 and a molecular weight of 441.20 g/mol. Its IUPAC name is (4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name(4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
PubChem CID70017366
Molecular FormulaC17H13FINO4
Molecular Weight441.20 g/mol
Exact Mass440.99
IUPAC Name(4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESC[C@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@@H]2c1ccc(F)c(I)c1
InChIInChI=1S/C17H13FINO4/c1-7-16-15(17(22)24-7)13(8-2-3-9(18)10(19)4-8)14-11(20-16)5-23-6-12(14)21/h2-4,7,13,20H,5-6H2,1H3/t7-,13+/m1/s1
InChIKeyBNBXMSPPNQLBSM-UHLUBPPHSA-N
XLogP2.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of (4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (CID 70017366) is (4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for (4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for (4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is C[C@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@@H]2c1ccc(F)c(I)c1.
What is the InChIKey of (4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The InChIKey is BNBXMSPPNQLBSM-UHLUBPPHSA-N. The full InChI is InChI=1S/C17H13FINO4/c1-7-16-15(17(22)24-7)13(8-2-3-9(18)10(19)4-8)14-11(20-16)5-23-6-12(14)21/h2-4,7,13,20H,5-6H2,1H3/t7-,13+/m1/s1.
What are the key properties of (4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
(4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione has a molecular weight of 441.20 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 70017366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).