[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone

C21H21F2NO2S — CID 90631862

IUPAC[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CO1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H21F2NO2S/c22-16-5-6-18(23)17(12-16)20-7-8-24(9-10-27-20)21(25)19-11-14-3-1-2-4-15(14)13-26-19/h1-6,12,19-20H,7-11,13H2
InChIKeyDWTBVLBZJMDYKJ-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.11
Rot. Bonds2

About [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone (PubChem CID 90631862) has the molecular formula C21H21F2NO2S and a molecular weight of 389.47 g/mol. Its IUPAC name is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone.

Molecular Properties

Compound Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone
PubChem CID90631862
Molecular FormulaC21H21F2NO2S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CO1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H21F2NO2S/c22-16-5-6-18(23)17(12-16)20-7-8-24(9-10-27-20)21(25)19-11-14-3-1-2-4-15(14)13-26-19/h1-6,12,19-20H,7-11,13H2
InChIKeyDWTBVLBZJMDYKJ-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone?
The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone (CID 90631862) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone.
What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone?
The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone is O=C(C1Cc2ccccc2CO1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone?
The InChIKey is DWTBVLBZJMDYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2S/c22-16-5-6-18(23)17(12-16)20-7-8-24(9-10-27-20)21(25)19-11-14-3-1-2-4-15(14)13-26-19/h1-6,12,19-20H,7-11,13H2.
What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone?
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone has a molecular weight of 389.47 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone is sourced from PubChem (CID 90631862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).