11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine

C21H26N2O — CID 58495350

IUPAC11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESCOc1cccc(-c2c3c(cc4c2N(C)CCC4)CCNCC3)c1
InChIInChI=1S/C21H26N2O/c1-23-12-4-6-17-13-15-8-10-22-11-9-19(15)20(21(17)23)16-5-3-7-18(14-16)24-2/h3,5,7,13-14,22H,4,6,8-12H2,1-2H3
InChIKeyVBRIQYANLTYKOE-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.43
Rot. Bonds2

About 11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine

11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (PubChem CID 58495350) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.

Molecular Properties

Compound Name11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
PubChem CID58495350
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESCOc1cccc(-c2c3c(cc4c2N(C)CCC4)CCNCC3)c1
InChIInChI=1S/C21H26N2O/c1-23-12-4-6-17-13-15-8-10-22-11-9-19(15)20(21(17)23)16-5-3-7-18(14-16)24-2/h3,5,7,13-14,22H,4,6,8-12H2,1-2H3
InChIKeyVBRIQYANLTYKOE-UHFFFAOYSA-N
XLogP3.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The IUPAC name of 11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (CID 58495350) is 11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.
What is the SMILES notation for 11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The canonical SMILES for 11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is COc1cccc(-c2c3c(cc4c2N(C)CCC4)CCNCC3)c1.
What is the InChIKey of 11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The InChIKey is VBRIQYANLTYKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-23-12-4-6-17-13-15-8-10-22-11-9-19(15)20(21(17)23)16-5-3-7-18(14-16)24-2/h3,5,7,13-14,22H,4,6,8-12H2,1-2H3.
What are the key properties of 11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine has a molecular weight of 322.45 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methoxyphenyl)-1-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is sourced from PubChem (CID 58495350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).