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

C22H23N3O2 — CID 70664916

IUPAC7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cccc(OCc2cnccn2)c1-c1ccc2c(c1)CCNCC2
InChIInChI=1S/C22H23N3O2/c1-26-20-3-2-4-21(27-15-19-14-24-11-12-25-19)22(20)18-6-5-16-7-9-23-10-8-17(16)13-18/h2-6,11-14,23H,7-10,15H2,1H3
InChIKeyQHZAYRPEVPAPOV-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.42
Rot. Bonds5

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

7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 70664916) 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-3-benzazepine.

Molecular Properties

Compound Name7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID70664916
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-3-benzazepine
SMILESCOc1cccc(OCc2cnccn2)c1-c1ccc2c(c1)CCNCC2
InChIInChI=1S/C22H23N3O2/c1-26-20-3-2-4-21(27-15-19-14-24-11-12-25-19)22(20)18-6-5-16-7-9-23-10-8-17(16)13-18/h2-6,11-14,23H,7-10,15H2,1H3
InChIKeyQHZAYRPEVPAPOV-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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-3-benzazepine?
The IUPAC name of 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 70664916) is 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1cccc(OCc2cnccn2)c1-c1ccc2c(c1)CCNCC2.
What is the InChIKey of 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is QHZAYRPEVPAPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-26-20-3-2-4-21(27-15-19-14-24-11-12-25-19)22(20)18-6-5-16-7-9-23-10-8-17(16)13-18/h2-6,11-14,23H,7-10,15H2,1H3.
What are the key properties of 7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[2-methoxy-6-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 361.45 g/mol, XLogP of 3.42, 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-3-benzazepine is sourced from PubChem (CID 70664916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).