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

C22H23N3O2 — CID 70665106

IUPAC7-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1ccc(OCc2cnccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C22H23N3O2/c1-26-20-4-5-22(27-15-19-14-24-10-11-25-19)21(13-20)18-3-2-16-6-8-23-9-7-17(16)12-18/h2-5,10-14,23H,6-9,15H2,1H3
InChIKeyFMSGHWWENVVKGG-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.42
Rot. Bonds5

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

7-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 70665106) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 7-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID70665106
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name7-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1ccc(OCc2cnccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C22H23N3O2/c1-26-20-4-5-22(27-15-19-14-24-10-11-25-19)21(13-20)18-3-2-16-6-8-23-9-7-17(16)12-18/h2-5,10-14,23H,6-9,15H2,1H3
InChIKeyFMSGHWWENVVKGG-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-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 70665106) is 7-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1ccc(OCc2cnccn2)c(-c2ccc3c(c2)CCNCC3)c1.
What is the InChIKey of 7-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is FMSGHWWENVVKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-26-20-4-5-22(27-15-19-14-24-10-11-25-19)21(13-20)18-3-2-16-6-8-23-9-7-17(16)12-18/h2-5,10-14,23H,6-9,15H2,1H3.
What are the key properties of 7-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[5-methoxy-2-(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-[5-methoxy-2-(pyrazin-2-ylmethoxy)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 70665106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).