5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine

C13H12IN3O — CID 116649056

IUPAC5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine
SMILESIc1cnc(N2CCCOc3ccccc32)nc1
InChIInChI=1S/C13H12IN3O/c14-10-8-15-13(16-9-10)17-6-3-7-18-12-5-2-1-4-11(12)17/h1-2,4-5,8-9H,3,6-7H2
InChIKeyRSXSVXHRMOUYSV-UHFFFAOYSA-N
MW353.16 g/mol
LogP3.00
Rot. Bonds1

About 5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine

5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 116649056) has the molecular formula C13H12IN3O and a molecular weight of 353.16 g/mol. Its IUPAC name is 5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID116649056
Molecular FormulaC13H12IN3O
Molecular Weight353.16 g/mol
Exact Mass353.00
IUPAC Name5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine
SMILESIc1cnc(N2CCCOc3ccccc32)nc1
InChIInChI=1S/C13H12IN3O/c14-10-8-15-13(16-9-10)17-6-3-7-18-12-5-2-1-4-11(12)17/h1-2,4-5,8-9H,3,6-7H2
InChIKeyRSXSVXHRMOUYSV-UHFFFAOYSA-N
XLogP3.00
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine (CID 116649056) is 5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine is Ic1cnc(N2CCCOc3ccccc32)nc1.
What is the InChIKey of 5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is RSXSVXHRMOUYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O/c14-10-8-15-13(16-9-10)17-6-3-7-18-12-5-2-1-4-11(12)17/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine?
5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 353.16 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 116649056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).