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

C21H22FNO2S — CID 90630322

IUPAC3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(C1Cc2ccccc2CO1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C21H22FNO2S/c22-18-8-4-3-7-17(18)20-9-10-23(11-12-26-20)21(24)19-13-15-5-1-2-6-16(15)14-25-19/h1-8,19-20H,9-14H2
InChIKeyORMRTRSWNQCTAY-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.97
Rot. Bonds2

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

3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90630322) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90630322
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(C1Cc2ccccc2CO1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C21H22FNO2S/c22-18-8-4-3-7-17(18)20-9-10-23(11-12-26-20)21(24)19-13-15-5-1-2-6-16(15)14-25-19/h1-8,19-20H,9-14H2
InChIKeyORMRTRSWNQCTAY-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone (CID 90630322) is 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone is O=C(C1Cc2ccccc2CO1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is ORMRTRSWNQCTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2S/c22-18-8-4-3-7-17(18)20-9-10-23(11-12-26-20)21(24)19-13-15-5-1-2-6-16(15)14-25-19/h1-8,19-20H,9-14H2.
What are the key properties of 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 371.48 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90630322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).