(2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine

C24H28Cl2N2O2 — CID 158515907

IUPAC(2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine
SMILESClc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCN1.Clc1ccc2c(c1)CCO[C@H]2[C@@H]1CCN1
InChIInChI=1S/2C12H14ClNO/c2*13-9-1-2-10-8(7-9)4-6-15-12(10)11-3-5-14-11/h2*1-2,7,11-12,14H,3-6H2/t11-,12+;11-,12-/m00/s1
InChIKeyHLPUWPYNDAGFJK-DAIHYQHSSA-N
MW447.41 g/mol
LogP4.63
Rot. Bonds2

About (2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine

(2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine (PubChem CID 158515907) has the molecular formula C24H28Cl2N2O2 and a molecular weight of 447.41 g/mol. Its IUPAC name is (2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine.

Molecular Properties

Compound Name(2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine
PubChem CID158515907
Molecular FormulaC24H28Cl2N2O2
Molecular Weight447.41 g/mol
Exact Mass446.15
IUPAC Name(2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine
SMILESClc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCN1.Clc1ccc2c(c1)CCO[C@H]2[C@@H]1CCN1
InChIInChI=1S/2C12H14ClNO/c2*13-9-1-2-10-8(7-9)4-6-15-12(10)11-3-5-14-11/h2*1-2,7,11-12,14H,3-6H2/t11-,12+;11-,12-/m00/s1
InChIKeyHLPUWPYNDAGFJK-DAIHYQHSSA-N
XLogP4.63
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The IUPAC name of (2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine (CID 158515907) is (2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine.
What is the SMILES notation for (2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The canonical SMILES for (2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine is Clc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCN1.Clc1ccc2c(c1)CCO[C@H]2[C@@H]1CCN1.
What is the InChIKey of (2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The InChIKey is HLPUWPYNDAGFJK-DAIHYQHSSA-N. The full InChI is InChI=1S/2C12H14ClNO/c2*13-9-1-2-10-8(7-9)4-6-15-12(10)11-3-5-14-11/h2*1-2,7,11-12,14H,3-6H2/t11-,12+;11-,12-/m00/s1.
What are the key properties of (2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine?
(2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine has a molecular weight of 447.41 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine is sourced from PubChem (CID 158515907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).