4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane

C17H21ClN2S — CID 107458314

IUPAC4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2ncc(CCl)c3ccccc23)CCS1
InChIInChI=1S/C17H21ClN2S/c1-17(2)7-8-20(9-10-21-17)16-15-6-4-3-5-14(15)13(11-18)12-19-16/h3-6,12H,7-11H2,1-2H3
InChIKeyGOXJZDGOTXCXQP-UHFFFAOYSA-N
MW320.89 g/mol
LogP4.70
Rot. Bonds2

About 4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane

4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane (PubChem CID 107458314) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is 4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane
PubChem CID107458314
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC Name4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2ncc(CCl)c3ccccc23)CCS1
InChIInChI=1S/C17H21ClN2S/c1-17(2)7-8-20(9-10-21-17)16-15-6-4-3-5-14(15)13(11-18)12-19-16/h3-6,12H,7-11H2,1-2H3
InChIKeyGOXJZDGOTXCXQP-UHFFFAOYSA-N
XLogP4.70
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.89
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane (CID 107458314) is 4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(c2ncc(CCl)c3ccccc23)CCS1.
What is the InChIKey of 4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane?
The InChIKey is GOXJZDGOTXCXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-17(2)7-8-20(9-10-21-17)16-15-6-4-3-5-14(15)13(11-18)12-19-16/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane?
4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane has a molecular weight of 320.89 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107458314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).