1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone

C21H21FN2OS — CID 90630039

IUPAC1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C21H21FN2OS/c22-18-7-3-1-6-17(18)20-9-10-24(11-12-26-20)21(25)13-15-14-23-19-8-4-2-5-16(15)19/h1-8,14,20,23H,9-13H2
InChIKeyVZIAVJCOTKYOCW-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.56
Rot. Bonds3

About 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone

1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 90630039) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID90630039
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC Name1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C21H21FN2OS/c22-18-7-3-1-6-17(18)20-9-10-24(11-12-26-20)21(25)13-15-14-23-19-8-4-2-5-16(15)19/h1-8,14,20,23H,9-13H2
InChIKeyVZIAVJCOTKYOCW-UHFFFAOYSA-N
XLogP4.56
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
CID 121192259
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
1-[4-(aminomethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 28706781
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 134023907
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one
CID 121163662
4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one
CID 90630245
1-(4-aminoazepan-1-yl)-2-(1H-indol-3-yl)ethanone
CID 56912314
1-[(4S)-4-aminoazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 95726890
2-(1H-indol-3-yl)-1-(4-methylazepan-1-yl)ethanone
CID 62047169
2-(4-fluorophenyl)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone
CID 84559815

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone (CID 90630039) is 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is VZIAVJCOTKYOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2OS/c22-18-7-3-1-6-17(18)20-9-10-24(11-12-26-20)21(25)13-15-14-23-19-8-4-2-5-16(15)19/h1-8,14,20,23H,9-13H2.
What are the key properties of 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone?
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 368.48 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 90630039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).