3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]

C11H13IN2O — CID 175697772

IUPAC3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]
SMILESCN1CC(I)C2(CC2)Oc2cccnc21
InChIInChI=1S/C11H13IN2O/c1-14-7-9(12)11(4-5-11)15-8-3-2-6-13-10(8)14/h2-3,6,9H,4-5,7H2,1H3
InChIKeyOEXGCTOJAUETQI-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.25
Rot. Bonds

About 3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]

3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane] (PubChem CID 175697772) has the molecular formula C11H13IN2O and a molecular weight of 316.14 g/mol. Its IUPAC name is 3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane].

Molecular Properties

Compound Name3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]
PubChem CID175697772
Molecular FormulaC11H13IN2O
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Name3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]
SMILESCN1CC(I)C2(CC2)Oc2cccnc21
InChIInChI=1S/C11H13IN2O/c1-14-7-9(12)11(4-5-11)15-8-3-2-6-13-10(8)14/h2-3,6,9H,4-5,7H2,1H3
InChIKeyOEXGCTOJAUETQI-UHFFFAOYSA-N
XLogP2.25
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane] 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-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]?
The IUPAC name of 3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane] (CID 175697772) is 3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane].
What is the SMILES notation for 3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]?
The canonical SMILES for 3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane] is CN1CC(I)C2(CC2)Oc2cccnc21.
What is the InChIKey of 3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]?
The InChIKey is OEXGCTOJAUETQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O/c1-14-7-9(12)11(4-5-11)15-8-3-2-6-13-10(8)14/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]?
3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane] has a molecular weight of 316.14 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methylspiro[3,4-dihydropyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane] is sourced from PubChem (CID 175697772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).