(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid

C15H11IN4O4 — CID 23599016

IUPAC(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)O)N3C2=O)cc1I
InChIInChI=1S/C15H11IN4O4/c16-10-3-8(2-1-7(10)5-17)20-13(21)12-11-4-9(19(12)14(20)22)6-18(11)15(23)24/h1-3,9,11-12H,4,6H2,(H,23,24)/t9-,11-,12+/m0/s1
InChIKeyTXURGDZAAXUAQX-ZMLRMANQSA-N
MW438.18 g/mol
LogP1.43
Rot. Bonds1

About (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid

(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid (PubChem CID 23599016) has the molecular formula C15H11IN4O4 and a molecular weight of 438.18 g/mol. Its IUPAC name is (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
PubChem CID23599016
Molecular FormulaC15H11IN4O4
Molecular Weight438.18 g/mol
Exact Mass437.98
IUPAC Name(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)O)N3C2=O)cc1I
InChIInChI=1S/C15H11IN4O4/c16-10-3-8(2-1-7(10)5-17)20-13(21)12-11-4-9(19(12)14(20)22)6-18(11)15(23)24/h1-3,9,11-12H,4,6H2,(H,23,24)/t9-,11-,12+/m0/s1
InChIKeyTXURGDZAAXUAQX-ZMLRMANQSA-N
XLogP1.43
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.18
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The IUPAC name of (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid (CID 23599016) is (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid.
What is the SMILES notation for (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The canonical SMILES for (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid is N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)O)N3C2=O)cc1I.
What is the InChIKey of (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The InChIKey is TXURGDZAAXUAQX-ZMLRMANQSA-N. The full InChI is InChI=1S/C15H11IN4O4/c16-10-3-8(2-1-7(10)5-17)20-13(21)12-11-4-9(19(12)14(20)22)6-18(11)15(23)24/h1-3,9,11-12H,4,6H2,(H,23,24)/t9-,11-,12+/m0/s1.
What are the key properties of (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid has a molecular weight of 438.18 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid is sourced from PubChem (CID 23599016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).