3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

C12H12F3IN2O2 — CID 23654195

IUPAC3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESCC1CN(C(=O)C(F)(F)F)CCc2[nH]c(=O)c(I)cc21
InChIInChI=1S/C12H12F3IN2O2/c1-6-5-18(11(20)12(13,14)15)3-2-9-7(6)4-8(16)10(19)17-9/h4,6H,2-3,5H2,1H3,(H,17,19)
InChIKeyJDIHSLWCYPIVGC-UHFFFAOYSA-N
MW400.14 g/mol
LogP2.03
Rot. Bonds

About 3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (PubChem CID 23654195) has the molecular formula C12H12F3IN2O2 and a molecular weight of 400.14 g/mol. Its IUPAC name is 3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
PubChem CID23654195
Molecular FormulaC12H12F3IN2O2
Molecular Weight400.14 g/mol
Exact Mass399.99
IUPAC Name3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESCC1CN(C(=O)C(F)(F)F)CCc2[nH]c(=O)c(I)cc21
InChIInChI=1S/C12H12F3IN2O2/c1-6-5-18(11(20)12(13,14)15)3-2-9-7(6)4-8(16)10(19)17-9/h4,6H,2-3,5H2,1H3,(H,17,19)
InChIKeyJDIHSLWCYPIVGC-UHFFFAOYSA-N
XLogP2.03
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.14
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The IUPAC name of 3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (CID 23654195) is 3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The canonical SMILES for 3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is CC1CN(C(=O)C(F)(F)F)CCc2[nH]c(=O)c(I)cc21.
What is the InChIKey of 3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The InChIKey is JDIHSLWCYPIVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3IN2O2/c1-6-5-18(11(20)12(13,14)15)3-2-9-7(6)4-8(16)10(19)17-9/h4,6H,2-3,5H2,1H3,(H,17,19).
What are the key properties of 3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one has a molecular weight of 400.14 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 23654195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).