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

C21H15FIN5O3 — CID 23599018

IUPAC(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Nc4ccc(F)cc4)N3C2=O)cc1I
InChIInChI=1S/C21H15FIN5O3/c22-12-2-4-13(5-3-12)25-20(30)26-10-15-8-17(26)18-19(29)28(21(31)27(15)18)14-6-1-11(9-24)16(23)7-14/h1-7,15,17-18H,8,10H2,(H,25,30)/t15-,17-,18+/m0/s1
InChIKeyDREVACZNUGPJPT-RYQLBKOJSA-N
MW531.29 g/mol
LogP3.13
Rot. Bonds2

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

(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (PubChem CID 23599018) has the molecular formula C21H15FIN5O3 and a molecular weight of 531.29 g/mol. Its IUPAC name is (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.

Molecular Properties

Compound Name(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
PubChem CID23599018
Molecular FormulaC21H15FIN5O3
Molecular Weight531.29 g/mol
Exact Mass531.02
IUPAC Name(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Nc4ccc(F)cc4)N3C2=O)cc1I
InChIInChI=1S/C21H15FIN5O3/c22-12-2-4-13(5-3-12)25-20(30)26-10-15-8-17(26)18-19(29)28(21(31)27(15)18)14-6-1-11(9-24)16(23)7-14/h1-7,15,17-18H,8,10H2,(H,25,30)/t15-,17-,18+/m0/s1
InChIKeyDREVACZNUGPJPT-RYQLBKOJSA-N
XLogP3.13
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.29
LogP ≤ 53.13
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The IUPAC name of (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (CID 23599018) is (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.
What is the SMILES notation for (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The canonical SMILES for (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Nc4ccc(F)cc4)N3C2=O)cc1I.
What is the InChIKey of (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The InChIKey is DREVACZNUGPJPT-RYQLBKOJSA-N. The full InChI is InChI=1S/C21H15FIN5O3/c22-12-2-4-13(5-3-12)25-20(30)26-10-15-8-17(26)18-19(29)28(21(31)27(15)18)14-6-1-11(9-24)16(23)7-14/h1-7,15,17-18H,8,10H2,(H,25,30)/t15-,17-,18+/m0/s1.
What are the key properties of (1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
(1S,6R,7S)-4-(4-cyano-3-iodophenyl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide has a molecular weight of 531.29 g/mol, XLogP of 3.13, 2 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)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is sourced from PubChem (CID 23599018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).