3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine

C17H21NO2 — CID 168943641

IUPAC3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
SMILESCOc1cccc2oc3c(c12)CCN(C1CCC1)CC3
InChIInChI=1S/C17H21NO2/c1-19-15-6-3-7-16-17(15)13-8-10-18(12-4-2-5-12)11-9-14(13)20-16/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyTYRQAPXOZGPEID-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.39
Rot. Bonds2

About 3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine

3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine (PubChem CID 168943641) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine.

Molecular Properties

Compound Name3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
PubChem CID168943641
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
SMILESCOc1cccc2oc3c(c12)CCN(C1CCC1)CC3
InChIInChI=1S/C17H21NO2/c1-19-15-6-3-7-16-17(15)13-8-10-18(12-4-2-5-12)11-9-14(13)20-16/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyTYRQAPXOZGPEID-UHFFFAOYSA-N
XLogP3.39
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
CID 168943688
1-cyclohexyl-4-[4-(2-methoxyphenyl)cyclohexyl]piperazine;ethane
CID 143500480
(4-cyclopentylpiperazin-1-yl)-(2-methoxyphenyl)methanone
CID 796432
5-bromo-2-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 110457383
1-[(3R)-1-cyclobutylpiperidin-3-yl]-4-(2-methoxyphenyl)piperazine
CID 92709243
(6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine
CID 71049810
1-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-methylpiperazine
CID 14181059
1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(2-methoxy-6-methylphenyl)urea
CID 69192973
1-cyclopentyl-3-(2-methoxyphenyl)pyrrolidine
CID 86814277
4-methoxy-3-methyl-1-benzofuran-2-carbaldehyde
CID 82374331
(2,6-dimethoxyphenyl)-[4-(3-methylcyclohexyl)piperazin-1-yl]methanone
CID 3150586
4-(4-methoxy-1-benzofuran-2-yl)-1-methylpiperidine
CID 19709996

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
The IUPAC name of 3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine (CID 168943641) is 3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine.
What is the SMILES notation for 3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
The canonical SMILES for 3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine is COc1cccc2oc3c(c12)CCN(C1CCC1)CC3.
What is the InChIKey of 3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
The InChIKey is TYRQAPXOZGPEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-19-15-6-3-7-16-17(15)13-8-10-18(12-4-2-5-12)11-9-14(13)20-16/h3,6-7,12H,2,4-5,8-11H2,1H3.
What are the key properties of 3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine has a molecular weight of 271.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine is sourced from PubChem (CID 168943641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).