6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C15H20N2O — CID 140802897

IUPAC6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESc1ccc(OC2CCCCC3=NCCCN32)cc1
InChIInChI=1S/C15H20N2O/c1-2-7-13(8-3-1)18-15-10-5-4-9-14-16-11-6-12-17(14)15/h1-3,7-8,15H,4-6,9-12H2
InChIKeyXIVJZJLTHIDWNQ-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.07
Rot. Bonds2

About 6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 140802897) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Name6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
PubChem CID140802897
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESc1ccc(OC2CCCCC3=NCCCN32)cc1
InChIInChI=1S/C15H20N2O/c1-2-7-13(8-3-1)18-15-10-5-4-9-14-16-11-6-12-17(14)15/h1-3,7-8,15H,4-6,9-12H2
InChIKeyXIVJZJLTHIDWNQ-UHFFFAOYSA-N
XLogP3.07
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The IUPAC name of 6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 140802897) is 6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for 6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for 6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is c1ccc(OC2CCCCC3=NCCCN32)cc1.
What is the InChIKey of 6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The InChIKey is XIVJZJLTHIDWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-2-7-13(8-3-1)18-15-10-5-4-9-14-16-11-6-12-17(14)15/h1-3,7-8,15H,4-6,9-12H2.
What are the key properties of 6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 244.34 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxy-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 140802897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).