3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine

C18H26N2O — CID 67985452

IUPAC3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc2c(c1)CCN(C1CCC1)CC2OC1CCNC1
InChIInChI=1S/C18H26N2O/c1-2-7-17-14(4-1)9-11-20(15-5-3-6-15)13-18(17)21-16-8-10-19-12-16/h1-2,4,7,15-16,18-19H,3,5-6,8-13H2
InChIKeyFDXWDNDVOVDQPU-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.52
Rot. Bonds3

About 3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine

3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 67985452) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID67985452
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc2c(c1)CCN(C1CCC1)CC2OC1CCNC1
InChIInChI=1S/C18H26N2O/c1-2-7-17-14(4-1)9-11-20(15-5-3-6-15)13-18(17)21-16-8-10-19-12-16/h1-2,4,7,15-16,18-19H,3,5-6,8-13H2
InChIKeyFDXWDNDVOVDQPU-UHFFFAOYSA-N
XLogP2.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine
CID 68503277
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156502217
1-pyrrolidin-3-yl-2,3-dihydroindole;dihydrochloride
CID 53407976
2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151684
pyrrolidin-3-yl 3,4-dihydro-2H-quinoline-1-carboxylate
CID 142775986
pyrrolidin-3-yl N-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidate
CID 156731727
1-methyl-7-pyrrolidin-3-yloxy-2,3-dihydroindole
CID 84683935
1-[(1S)-2,3-dihydro-1H-inden-1-yl]piperazine
CID 30634298
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
CID 54260071
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,5-diazocane
CID 62316741
2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 166070942
2-(azetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 62785737

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine (CID 67985452) is 3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine is c1ccc2c(c1)CCN(C1CCC1)CC2OC1CCNC1.
What is the InChIKey of 3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is FDXWDNDVOVDQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-7-17-14(4-1)9-11-20(15-5-3-6-15)13-18(17)21-16-8-10-19-12-16/h1-2,4,7,15-16,18-19H,3,5-6,8-13H2.
What are the key properties of 3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine?
3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 286.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-pyrrolidin-3-yloxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 67985452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).