3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one

C11H15IN2O — CID 23653810

IUPAC3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one
SMILESCC1CNCCc2c1cc(I)c(=O)n2C
InChIInChI=1S/C11H15IN2O/c1-7-6-13-4-3-10-8(7)5-9(12)11(15)14(10)2/h5,7,13H,3-4,6H2,1-2H3
InChIKeyMQJJZJXCUMILEE-UHFFFAOYSA-N
MW318.16 g/mol
LogP1.24
Rot. Bonds

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

3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one (PubChem CID 23653810) has the molecular formula C11H15IN2O and a molecular weight of 318.16 g/mol. Its IUPAC name is 3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one
PubChem CID23653810
Molecular FormulaC11H15IN2O
Molecular Weight318.16 g/mol
Exact Mass318.02
IUPAC Name3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one
SMILESCC1CNCCc2c1cc(I)c(=O)n2C
InChIInChI=1S/C11H15IN2O/c1-7-6-13-4-3-10-8(7)5-9(12)11(15)14(10)2/h5,7,13H,3-4,6H2,1-2H3
InChIKeyMQJJZJXCUMILEE-UHFFFAOYSA-N
XLogP1.24
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one?
The IUPAC name of 3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one (CID 23653810) is 3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one?
The canonical SMILES for 3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one is CC1CNCCc2c1cc(I)c(=O)n2C.
What is the InChIKey of 3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one?
The InChIKey is MQJJZJXCUMILEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O/c1-7-6-13-4-3-10-8(7)5-9(12)11(15)14(10)2/h5,7,13H,3-4,6H2,1-2H3.
What are the key properties of 3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one?
3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one has a molecular weight of 318.16 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 23653810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).