3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C13H14F3IN2O2 — CID 23654198

IUPAC3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCC1CN(C(=O)C(F)(F)F)CCc2c1cc(I)c(=O)n2C
InChIInChI=1S/C13H14F3IN2O2/c1-7-6-19(12(21)13(14,15)16)4-3-10-8(7)5-9(17)11(20)18(10)2/h5,7H,3-4,6H2,1-2H3
InChIKeyUKPBTCIUOAUAMS-UHFFFAOYSA-N
MW414.17 g/mol
LogP2.04
Rot. Bonds

About 3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 23654198) has the molecular formula C13H14F3IN2O2 and a molecular weight of 414.17 g/mol. Its IUPAC name is 3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID23654198
Molecular FormulaC13H14F3IN2O2
Molecular Weight414.17 g/mol
Exact Mass414.01
IUPAC Name3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCC1CN(C(=O)C(F)(F)F)CCc2c1cc(I)c(=O)n2C
InChIInChI=1S/C13H14F3IN2O2/c1-7-6-19(12(21)13(14,15)16)4-3-10-8(7)5-9(17)11(20)18(10)2/h5,7H,3-4,6H2,1-2H3
InChIKeyUKPBTCIUOAUAMS-UHFFFAOYSA-N
XLogP2.04
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.17
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-7-(trifluoroacetyl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-ol
CID 23654108
3-iodo-5-methyl-7-(trifluoroacetyl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-ol
CID 23654195
9-methyl-7-(trifluoroacetyl)-1,5,6,7,8,9-hexahydro-2H-pyrido[2,3-d]azepin-2-one
CID 23654542
5-[2-(Dimethylamino)ethyl]-1-methyl-3-propan-2-yl-6-(trifluoromethyl)pyridin-2-one
CID 170588236
3-iodo-1,5-dimethyl-1,5,6,7,8,9-hexahydro-2H-pyrido[2,3-d]azepin-2-one
CID 23653810

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 23654198) is 3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is CC1CN(C(=O)C(F)(F)F)CCc2c1cc(I)c(=O)n2C.
What is the InChIKey of 3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is UKPBTCIUOAUAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3IN2O2/c1-7-6-19(12(21)13(14,15)16)4-3-10-8(7)5-9(17)11(20)18(10)2/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 414.17 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1,5-dimethyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 23654198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).