6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one

C15H18ClNO3 — CID 130297920

IUPAC6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one
SMILESCCC1(CCO)C(=O)NC2(COC2)c2ccc(Cl)cc21
InChIInChI=1S/C15H18ClNO3/c1-2-14(5-6-18)12-7-10(16)3-4-11(12)15(8-20-9-15)17-13(14)19/h3-4,7,18H,2,5-6,8-9H2,1H3,(H,17,19)
InChIKeyWFLPIJBPVANMGL-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.73
Rot. Bonds3

About 6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one

6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one (PubChem CID 130297920) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one.

Molecular Properties

Compound Name6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one
PubChem CID130297920
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one
SMILESCCC1(CCO)C(=O)NC2(COC2)c2ccc(Cl)cc21
InChIInChI=1S/C15H18ClNO3/c1-2-14(5-6-18)12-7-10(16)3-4-11(12)15(8-20-9-15)17-13(14)19/h3-4,7,18H,2,5-6,8-9H2,1H3,(H,17,19)
InChIKeyWFLPIJBPVANMGL-UHFFFAOYSA-N
XLogP1.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-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-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one?
The IUPAC name of 6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one (CID 130297920) is 6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one.
What is the SMILES notation for 6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one?
The canonical SMILES for 6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one is CCC1(CCO)C(=O)NC2(COC2)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one?
The InChIKey is WFLPIJBPVANMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-2-14(5-6-18)12-7-10(16)3-4-11(12)15(8-20-9-15)17-13(14)19/h3-4,7,18H,2,5-6,8-9H2,1H3,(H,17,19).
What are the key properties of 6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one?
6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one has a molecular weight of 295.77 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethyl-4-(2-hydroxyethyl)spiro[2H-isoquinoline-1,3'-oxetane]-3-one is sourced from PubChem (CID 130297920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).