3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine

C16H18N2 — CID 118736631

IUPAC3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine
SMILESc1ccc(Cc2cc3c(cn2)CCNCC3)cc1
InChIInChI=1S/C16H18N2/c1-2-4-13(5-3-1)10-16-11-14-6-8-17-9-7-15(14)12-18-16/h1-5,11-12,17H,6-10H2
InChIKeyRJSBTQXSGIHBAJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.36
Rot. Bonds2

About 3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine

3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine (PubChem CID 118736631) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine.

Molecular Properties

Compound Name3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine
PubChem CID118736631
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine
SMILESc1ccc(Cc2cc3c(cn2)CCNCC3)cc1
InChIInChI=1S/C16H18N2/c1-2-4-13(5-3-1)10-16-11-14-6-8-17-9-7-15(14)12-18-16/h1-5,11-12,17H,6-10H2
InChIKeyRJSBTQXSGIHBAJ-UHFFFAOYSA-N
XLogP2.36
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine?
The IUPAC name of 3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine (CID 118736631) is 3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine.
What is the SMILES notation for 3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine?
The canonical SMILES for 3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine is c1ccc(Cc2cc3c(cn2)CCNCC3)cc1.
What is the InChIKey of 3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine?
The InChIKey is RJSBTQXSGIHBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-2-4-13(5-3-1)10-16-11-14-6-8-17-9-7-15(14)12-18-16/h1-5,11-12,17H,6-10H2.
What are the key properties of 3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine?
3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine has a molecular weight of 238.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepine is sourced from PubChem (CID 118736631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).