10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C18H24N2 — CID 139496459

IUPAC10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC=Cc1ccc(CC2CCCCN3CCCN=C23)cc1
InChIInChI=1S/C18H24N2/c1-2-15-7-9-16(10-8-15)14-17-6-3-4-12-20-13-5-11-19-18(17)20/h2,7-10,17H,1,3-6,11-14H2
InChIKeyVKOGGKSPEKWJLQ-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.78
Rot. Bonds3

About 10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 139496459) has the molecular formula C18H24N2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Name10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
PubChem CID139496459
Molecular FormulaC18H24N2
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Name10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC=Cc1ccc(CC2CCCCN3CCCN=C23)cc1
InChIInChI=1S/C18H24N2/c1-2-15-7-9-16(10-8-15)14-17-6-3-4-12-20-13-5-11-19-18(17)20/h2,7-10,17H,1,3-6,11-14H2
InChIKeyVKOGGKSPEKWJLQ-UHFFFAOYSA-N
XLogP3.78
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The IUPAC name of 10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 139496459) is 10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for 10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for 10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is C=Cc1ccc(CC2CCCCN3CCCN=C23)cc1.
What is the InChIKey of 10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The InChIKey is VKOGGKSPEKWJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2/c1-2-15-7-9-16(10-8-15)14-17-6-3-4-12-20-13-5-11-19-18(17)20/h2,7-10,17H,1,3-6,11-14H2.
What are the key properties of 10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 268.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-ethenylphenyl)methyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 139496459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).