2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide

C22H26FIN4O2S — CID 56643086

IUPAC2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
SMILESCC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]3CCCNC3)c2C1
InChIInChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)27-13-4-3-7-25-10-13)21(31-18(14)20(30)26-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,30)(H,27,29)/t13-/m1/s1
InChIKeyYSSBOOQPHTZACI-CYBMUJFWSA-N
MW556.45 g/mol
LogP4.03
Rot. Bonds4

About 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide

2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (PubChem CID 56643086) has the molecular formula C22H26FIN4O2S and a molecular weight of 556.45 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
PubChem CID56643086
Molecular FormulaC22H26FIN4O2S
Molecular Weight556.45 g/mol
Exact Mass556.08
IUPAC Name2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
SMILESCC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]3CCCNC3)c2C1
InChIInChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)27-13-4-3-7-25-10-13)21(31-18(14)20(30)26-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,30)(H,27,29)/t13-/m1/s1
InChIKeyYSSBOOQPHTZACI-CYBMUJFWSA-N
XLogP4.03
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?
The IUPAC name of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (CID 56643086) is 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]3CCCNC3)c2C1.
What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?
The InChIKey is YSSBOOQPHTZACI-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)27-13-4-3-7-25-10-13)21(31-18(14)20(30)26-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,30)(H,27,29)/t13-/m1/s1.
What are the key properties of 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?
2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide has a molecular weight of 556.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is sourced from PubChem (CID 56643086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).