3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine

C18H26N2O — CID 68503277

IUPAC3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1cc2c(cc1O[C@H]1CCNC1)CCN(C1CCC1)CC2
InChIInChI=1S/C18H26N2O/c1-2-16(3-1)20-10-7-14-4-5-17(12-15(14)8-11-20)21-18-6-9-19-13-18/h4-5,12,16,18-19H,1-3,6-11,13H2/t18-/m0/s1
InChIKeyFOTTXAWTUOTDEX-SFHVURJKSA-N
MW286.42 g/mol
LogP2.38
Rot. Bonds3

About 3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine

3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 68503277) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID68503277
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1cc2c(cc1O[C@H]1CCNC1)CCN(C1CCC1)CC2
InChIInChI=1S/C18H26N2O/c1-2-16(3-1)20-10-7-14-4-5-17(12-15(14)8-11-20)21-18-6-9-19-13-18/h4-5,12,16,18-19H,1-3,6-11,13H2/t18-/m0/s1
InChIKeyFOTTXAWTUOTDEX-SFHVURJKSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine (CID 68503277) is 3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine is c1cc2c(cc1O[C@H]1CCNC1)CCN(C1CCC1)CC2.
What is the InChIKey of 3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is FOTTXAWTUOTDEX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-16(3-1)20-10-7-14-4-5-17(12-15(14)8-11-20)21-18-6-9-19-13-18/h4-5,12,16,18-19H,1-3,6-11,13H2/t18-/m0/s1.
What are the key properties of 3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine?
3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 286.42 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 68503277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).