7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine

C22H23N3O2 — CID 172741751

IUPAC7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCOc1cccc(OCc2cnccn2)c1-c1ccc2c(c1)CCCCN2
InChIInChI=1S/C22H23N3O2/c1-26-20-6-4-7-21(27-15-18-14-23-11-12-24-18)22(20)17-8-9-19-16(13-17)5-2-3-10-25-19/h4,6-9,11-14,25H,2-3,5,10,15H2,1H3
InChIKeyJEOIJOUAKLWNDH-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.48
Rot. Bonds5

About 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine

7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 172741751) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID172741751
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCOc1cccc(OCc2cnccn2)c1-c1ccc2c(c1)CCCCN2
InChIInChI=1S/C22H23N3O2/c1-26-20-6-4-7-21(27-15-18-14-23-11-12-24-18)22(20)17-8-9-19-16(13-17)5-2-3-10-25-19/h4,6-9,11-14,25H,2-3,5,10,15H2,1H3
InChIKeyJEOIJOUAKLWNDH-UHFFFAOYSA-N
XLogP4.48
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 172741751) is 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine is COc1cccc(OCc2cnccn2)c1-c1ccc2c(c1)CCCCN2.
What is the InChIKey of 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is JEOIJOUAKLWNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-26-20-6-4-7-21(27-15-18-14-23-11-12-24-18)22(20)17-8-9-19-16(13-17)5-2-3-10-25-19/h4,6-9,11-14,25H,2-3,5,10,15H2,1H3.
What are the key properties of 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine?
7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 361.45 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 172741751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).