7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine

C21H23N3O — CID 146412475

IUPAC7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(C(C)c1ccc3nccnc3c1)CC2
InChIInChI=1S/C21H23N3O/c1-15(17-4-6-20-21(14-17)23-10-9-22-20)24-11-7-16-3-5-19(25-2)13-18(16)8-12-24/h3-6,9-10,13-15H,7-8,11-12H2,1-2H3
InChIKeyPUPXMPHPMGGCEW-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.80
Rot. Bonds3

About 7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine

7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 146412475) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID146412475
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(C(C)c1ccc3nccnc3c1)CC2
InChIInChI=1S/C21H23N3O/c1-15(17-4-6-20-21(14-17)23-10-9-22-20)24-11-7-16-3-5-19(25-2)13-18(16)8-12-24/h3-6,9-10,13-15H,7-8,11-12H2,1-2H3
InChIKeyPUPXMPHPMGGCEW-UHFFFAOYSA-N
XLogP3.80
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 146412475) is 7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc2c(c1)CCN(C(C)c1ccc3nccnc3c1)CC2.
What is the InChIKey of 7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is PUPXMPHPMGGCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15(17-4-6-20-21(14-17)23-10-9-22-20)24-11-7-16-3-5-19(25-2)13-18(16)8-12-24/h3-6,9-10,13-15H,7-8,11-12H2,1-2H3.
What are the key properties of 7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine?
7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 333.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(1-quinoxalin-6-ylethyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 146412475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).