6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one

C22H30N4O3 — CID 58243428

IUPAC6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(OC3CN(C(=O)N4CCCN(C5CCC5)CC4)C3)ccc21
InChIInChI=1S/C22H30N4O3/c27-21-20-6-5-18(13-16(20)7-8-23-21)29-19-14-26(15-19)22(28)25-10-2-9-24(11-12-25)17-3-1-4-17/h5-6,13,17,19H,1-4,7-12,14-15H2,(H,23,27)
InChIKeyIHDXOMJCDSGLEV-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.72
Rot. Bonds3

About 6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one

6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 58243428) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID58243428
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(OC3CN(C(=O)N4CCCN(C5CCC5)CC4)C3)ccc21
InChIInChI=1S/C22H30N4O3/c27-21-20-6-5-18(13-16(20)7-8-23-21)29-19-14-26(15-19)22(28)25-10-2-9-24(11-12-25)17-3-1-4-17/h5-6,13,17,19H,1-4,7-12,14-15H2,(H,23,27)
InChIKeyIHDXOMJCDSGLEV-UHFFFAOYSA-N
XLogP1.72
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one (CID 58243428) is 6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(OC3CN(C(=O)N4CCCN(C5CCC5)CC4)C3)ccc21.
What is the InChIKey of 6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is IHDXOMJCDSGLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-21-20-6-5-18(13-16(20)7-8-23-21)29-19-14-26(15-19)22(28)25-10-2-9-24(11-12-25)17-3-1-4-17/h5-6,13,17,19H,1-4,7-12,14-15H2,(H,23,27).
What are the key properties of 6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one?
6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 398.51 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 58243428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).