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

C16H19NO — CID 168943688

IUPAC3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
SMILESc1ccc2c3c(oc2c1)CCN(C1CCC1)CC3
InChIInChI=1S/C16H19NO/c1-2-7-15-13(6-1)14-8-10-17(12-4-3-5-12)11-9-16(14)18-15/h1-2,6-7,12H,3-5,8-11H2
InChIKeyPQXQMIJVCTZVIS-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.39
Rot. Bonds1

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

3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine (PubChem CID 168943688) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine.

Molecular Properties

Compound Name3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
PubChem CID168943688
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
SMILESc1ccc2c3c(oc2c1)CCN(C1CCC1)CC3
InChIInChI=1S/C16H19NO/c1-2-7-15-13(6-1)14-8-10-17(12-4-3-5-12)11-9-16(14)18-15/h1-2,6-7,12H,3-5,8-11H2
InChIKeyPQXQMIJVCTZVIS-UHFFFAOYSA-N
XLogP3.39
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclobutyl-10-methoxy-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
CID 168943641
2-iodo-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine
CID 149450508
14-(trifluoromethoxy)-17-oxa-7-azatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene
CID 168939697
2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
CID 170406166
methanesulfonyl chloride;1,2,3,4-tetrahydrodibenzofuran
CID 91589984
(3S)-7,17-diazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 168939672
2,5,6,11c-tetrahydro-1H-[1]benzofuro[2,3-g]indolizin-3-one
CID 102396612
1-propan-2-yl-2,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizin-1-ol
CID 68819704
1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione
CID 166274932
3-cyclopentyl-1,3-benzoxazine-2,4-dione
CID 10331456
1-[1-[(3-methyl-1-benzofuran-2-yl)methyl]azetidin-3-yl]piperidine
CID 77083392
4-(1-benzofuran-3-yloxy)-1-cyclopropylpiperidine
CID 91802953

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
The IUPAC name of 3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine (CID 168943688) is 3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine.
What is the SMILES notation for 3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
The canonical SMILES for 3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine is c1ccc2c3c(oc2c1)CCN(C1CCC1)CC3.
What is the InChIKey of 3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
The InChIKey is PQXQMIJVCTZVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-2-7-15-13(6-1)14-8-10-17(12-4-3-5-12)11-9-16(14)18-15/h1-2,6-7,12H,3-5,8-11H2.
What are the key properties of 3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine?
3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine has a molecular weight of 241.33 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine is sourced from PubChem (CID 168943688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).