3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone

C21H22FNO4S — CID 121021585

IUPAC3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESO=C(C1Cc2ccccc2CO1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C21H22FNO4S/c22-18-8-4-3-7-17(18)20-9-10-23(11-12-28(20,25)26)21(24)19-13-15-5-1-2-6-16(15)14-27-19/h1-8,19-20H,9-14H2
InChIKeyLAIZCVHBTYUWQI-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.66
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone

3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (PubChem CID 121021585) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
PubChem CID121021585
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Name3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESO=C(C1Cc2ccccc2CO1)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C21H22FNO4S/c22-18-8-4-3-7-17(18)20-9-10-23(11-12-28(20,25)26)21(24)19-13-15-5-1-2-6-16(15)14-27-19/h1-8,19-20H,9-14H2
InChIKeyLAIZCVHBTYUWQI-UHFFFAOYSA-N
XLogP2.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (CID 121021585) is 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is O=C(C1Cc2ccccc2CO1)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is LAIZCVHBTYUWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c22-18-8-4-3-7-17(18)20-9-10-23(11-12-28(20,25)26)21(24)19-13-15-5-1-2-6-16(15)14-27-19/h1-8,19-20H,9-14H2.
What are the key properties of 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 403.48 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 121021585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).