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

C21H21F2NO2S — CID 90631863

IUPAC[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
SMILESO=C(C1OCCc2ccccc21)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H21F2NO2S/c22-15-5-6-18(23)17(13-15)19-7-9-24(10-12-27-19)21(25)20-16-4-2-1-3-14(16)8-11-26-20/h1-6,13,19-20H,7-12H2
InChIKeyGOJUAVYSULKALH-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.29
Rot. Bonds2

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

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone (PubChem CID 90631863) 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-1-yl)methanone.

Molecular Properties

Compound Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
PubChem CID90631863
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-1-yl)methanone
SMILESO=C(C1OCCc2ccccc21)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H21F2NO2S/c22-15-5-6-18(23)17(13-15)19-7-9-24(10-12-27-19)21(25)20-16-4-2-1-3-14(16)8-11-26-20/h1-6,13,19-20H,7-12H2
InChIKeyGOJUAVYSULKALH-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
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-1-yl)methanone?
The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone (CID 90631863) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone.
What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone is O=C(C1OCCc2ccccc21)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The InChIKey is GOJUAVYSULKALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2S/c22-15-5-6-18(23)17(13-15)19-7-9-24(10-12-27-19)21(25)20-16-4-2-1-3-14(16)8-11-26-20/h1-6,13,19-20H,7-12H2.
What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone?
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone has a molecular weight of 389.47 g/mol, XLogP of 4.29, 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-1-yl)methanone is sourced from PubChem (CID 90631863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).