[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone

C20H18FN3OS — CID 90630265

IUPAC[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
SMILESO=C(c1ccc2nccnc2c1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C20H18FN3OS/c21-16-4-2-1-3-15(16)19-7-10-24(11-12-26-19)20(25)14-5-6-17-18(13-14)23-9-8-22-17/h1-6,8-9,13,19H,7,10-12H2
InChIKeyDGNHELNXNWSCHN-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.09
Rot. Bonds2

About [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone (PubChem CID 90630265) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone.

Molecular Properties

Compound Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
PubChem CID90630265
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
SMILESO=C(c1ccc2nccnc2c1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C20H18FN3OS/c21-16-4-2-1-3-15(16)19-7-10-24(11-12-26-19)20(25)14-5-6-17-18(13-14)23-9-8-22-17/h1-6,8-9,13,19H,7,10-12H2
InChIKeyDGNHELNXNWSCHN-UHFFFAOYSA-N
XLogP4.09
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,1,3-benzothiadiazol-5-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630217
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
CID 90630207
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 90630052
1,3-benzothiazol-6-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 72720390
1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99903888
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 90630307
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone?
The IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone (CID 90630265) is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone.
What is the SMILES notation for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone?
The canonical SMILES for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone is O=C(c1ccc2nccnc2c1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone?
The InChIKey is DGNHELNXNWSCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3OS/c21-16-4-2-1-3-15(16)19-7-10-24(11-12-26-19)20(25)14-5-6-17-18(13-14)23-9-8-22-17/h1-6,8-9,13,19H,7,10-12H2.
What are the key properties of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone?
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone has a molecular weight of 367.45 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone is sourced from PubChem (CID 90630265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).