6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine

C17H19ClN2O — CID 19040653

IUPAC6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2c(Cl)ccc(OCc3ccncc3)c2CC1
InChIInChI=1S/C17H19ClN2O/c1-20-10-6-14-15(7-11-20)17(3-2-16(14)18)21-12-13-4-8-19-9-5-13/h2-5,8-9H,6-7,10-12H2,1H3
InChIKeyGZQHBRJOBYVVAJ-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.34
Rot. Bonds3

About 6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine

6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 19040653) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID19040653
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2c(Cl)ccc(OCc3ccncc3)c2CC1
InChIInChI=1S/C17H19ClN2O/c1-20-10-6-14-15(7-11-20)17(3-2-16(14)18)21-12-13-4-8-19-9-5-13/h2-5,8-9H,6-7,10-12H2,1H3
InChIKeyGZQHBRJOBYVVAJ-UHFFFAOYSA-N
XLogP3.34
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine (CID 19040653) is 6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine is CN1CCc2c(Cl)ccc(OCc3ccncc3)c2CC1.
What is the InChIKey of 6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is GZQHBRJOBYVVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-20-10-6-14-15(7-11-20)17(3-2-16(14)18)21-12-13-4-8-19-9-5-13/h2-5,8-9H,6-7,10-12H2,1H3.
What are the key properties of 6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 302.81 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 19040653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).