3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one

C11H11IN2O2 — CID 130314126

IUPAC3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one
SMILESCN1C(=O)C(I)C2(CC2)Oc2cccnc21
InChIInChI=1S/C11H11IN2O2/c1-14-9-7(3-2-6-13-9)16-11(4-5-11)8(12)10(14)15/h2-3,6,8H,4-5H2,1H3
InChIKeyCKOBXIPVKLYWOK-UHFFFAOYSA-N
MW330.13 g/mol
LogP1.77
Rot. Bonds

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

3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one (PubChem CID 130314126) has the molecular formula C11H11IN2O2 and a molecular weight of 330.13 g/mol. Its IUPAC name is 3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one
PubChem CID130314126
Molecular FormulaC11H11IN2O2
Molecular Weight330.13 g/mol
Exact Mass329.99
IUPAC Name3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one
SMILESCN1C(=O)C(I)C2(CC2)Oc2cccnc21
InChIInChI=1S/C11H11IN2O2/c1-14-9-7(3-2-6-13-9)16-11(4-5-11)8(12)10(14)15/h2-3,6,8H,4-5H2,1H3
InChIKeyCKOBXIPVKLYWOK-UHFFFAOYSA-N
XLogP1.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 51.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one?
The IUPAC name of 3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one (CID 130314126) is 3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one.
What is the SMILES notation for 3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one?
The canonical SMILES for 3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one is CN1C(=O)C(I)C2(CC2)Oc2cccnc21.
What is the InChIKey of 3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one?
The InChIKey is CKOBXIPVKLYWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O2/c1-14-9-7(3-2-6-13-9)16-11(4-5-11)8(12)10(14)15/h2-3,6,8H,4-5H2,1H3.
What are the key properties of 3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one?
3-iodo-5-methylspiro[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one has a molecular weight of 330.13 g/mol, XLogP of 1.77, 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[3H-pyrido[3,2-b][1,4]oxazepine-2,1'-cyclopropane]-4-one is sourced from PubChem (CID 130314126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).