[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone

C21H19ClN2OS — CID 90629831

IUPAC[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C21H19ClN2OS/c22-18-8-4-3-7-17(18)19-10-12-24(13-14-26-19)21(25)20-16-6-2-1-5-15(16)9-11-23-20/h1-9,11,19H,10,12-14H2
InChIKeySNIKRONNBVKBCT-UHFFFAOYSA-N
MW382.92 g/mol
LogP5.21
Rot. Bonds2

About [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone

[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone (PubChem CID 90629831) has the molecular formula C21H19ClN2OS and a molecular weight of 382.92 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone
PubChem CID90629831
Molecular FormulaC21H19ClN2OS
Molecular Weight382.92 g/mol
Exact Mass382.09
IUPAC Name[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C21H19ClN2OS/c22-18-8-4-3-7-17(18)19-10-12-24(13-14-26-19)21(25)20-16-6-2-1-5-15(16)9-11-23-20/h1-9,11,19H,10,12-14H2
InChIKeySNIKRONNBVKBCT-UHFFFAOYSA-N
XLogP5.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169073
1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90629795
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
CID 99878552
N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629887
2-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]chromen-4-one
CID 124670847
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673
1,3-benzothiazol-6-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 72720390
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 99878644

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone (CID 90629831) is [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone is O=C(c1nccc2ccccc12)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone?
The InChIKey is SNIKRONNBVKBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS/c22-18-8-4-3-7-17(18)19-10-12-24(13-14-26-19)21(25)20-16-6-2-1-5-15(16)9-11-23-20/h1-9,11,19H,10,12-14H2.
What are the key properties of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone?
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone has a molecular weight of 382.92 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 90629831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).