3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine

C20H30N2O3S — CID 10249083

IUPAC3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C20H30N2O3S/c1-26(23,24)22-13-9-19(10-14-22)25-20-6-5-16-7-11-21(18-3-2-4-18)12-8-17(16)15-20/h5-6,15,18-19H,2-4,7-14H2,1H3
InChIKeyDMLHXMGQTILWCG-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.44
Rot. Bonds4

About 3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine

3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 10249083) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID10249083
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C20H30N2O3S/c1-26(23,24)22-13-9-19(10-14-22)25-20-6-5-16-7-11-21(18-3-2-4-18)12-8-17(16)15-20/h5-6,15,18-19H,2-4,7-14H2,1H3
InChIKeyDMLHXMGQTILWCG-UHFFFAOYSA-N
XLogP2.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine (CID 10249083) is 3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine is CS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1.
What is the InChIKey of 3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is DMLHXMGQTILWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-26(23,24)22-13-9-19(10-14-22)25-20-6-5-16-7-11-21(18-3-2-4-18)12-8-17(16)15-20/h5-6,15,18-19H,2-4,7-14H2,1H3.
What are the key properties of 3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine?
3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 378.54 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-7-(1-methylsulfonylpiperidin-4-yl)oxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 10249083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).