10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine

C17H23NOSe — CID 176737491

IUPAC10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine
SMILESCCCN1CCc2[se]c3c(C)ccc(OC)c3c2CC1
InChIInChI=1S/C17H23NOSe/c1-4-9-18-10-7-13-15(8-11-18)20-17-12(2)5-6-14(19-3)16(13)17/h5-6H,4,7-11H2,1-3H3
InChIKeyURNDUXKGTHLZMD-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.02
Rot. Bonds3

About 10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine

10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine (PubChem CID 176737491) has the molecular formula C17H23NOSe and a molecular weight of 336.34 g/mol. Its IUPAC name is 10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine.

Molecular Properties

Compound Name10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine
PubChem CID176737491
Molecular FormulaC17H23NOSe
Molecular Weight336.34 g/mol
Exact Mass337.09
IUPAC Name10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine
SMILESCCCN1CCc2[se]c3c(C)ccc(OC)c3c2CC1
InChIInChI=1S/C17H23NOSe/c1-4-9-18-10-7-13-15(8-11-18)20-17-12(2)5-6-14(19-3)16(13)17/h5-6H,4,7-11H2,1-3H3
InChIKeyURNDUXKGTHLZMD-UHFFFAOYSA-N
XLogP3.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 51073742
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CID 88926885
1-[3-(4-methoxy-3-methylphenyl)propyl]piperidin-4-one
CID 96665912
4-(2-methoxy-5-methylphenyl)-1-propylpiperidin-4-ol
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2-methoxy-5-[(4-propylpiperazin-1-yl)methyl]phenol
CID 115280838
1-[(4-methoxynaphthalen-1-yl)methyl]-4-propylpiperazine
CID 143922836
4-methoxy-3-(4-propylpiperazin-1-yl)aniline
CID 166926125
6,7,10,11-tetramethoxy-2-pentyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine
CID 71450217
4-methoxy-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-1-amine
CID 94855988
(3-amino-4-methoxyphenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789157
8-chloro-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 174381587
4,5-dimethoxy-2-methyl-N-(1-propylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 134006739

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine?
The IUPAC name of 10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine (CID 176737491) is 10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine.
What is the SMILES notation for 10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine?
The canonical SMILES for 10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine is CCCN1CCc2[se]c3c(C)ccc(OC)c3c2CC1.
What is the InChIKey of 10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine?
The InChIKey is URNDUXKGTHLZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOSe/c1-4-9-18-10-7-13-15(8-11-18)20-17-12(2)5-6-14(19-3)16(13)17/h5-6H,4,7-11H2,1-3H3.
What are the key properties of 10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine?
10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine has a molecular weight of 336.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-7-methyl-3-propyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine is sourced from PubChem (CID 176737491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).