3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone

C21H23NO2S — CID 90629535

IUPAC3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(C1Cc2ccccc2CO1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C21H23NO2S/c23-21(19-14-17-8-4-5-9-18(17)15-24-19)22-11-10-20(25-13-12-22)16-6-2-1-3-7-16/h1-9,19-20H,10-15H2
InChIKeyLWMZYUICTLDMMA-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.83
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone

3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 90629535) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID90629535
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(C1Cc2ccccc2CO1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C21H23NO2S/c23-21(19-14-17-8-4-5-9-18(17)15-24-19)22-11-10-20(25-13-12-22)16-6-2-1-3-7-16/h1-9,19-20H,10-15H2
InChIKeyLWMZYUICTLDMMA-UHFFFAOYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-morpholin-4-yl-4-phenyl-2-phenylmethoxypent-4-en-1-one
CID 101105014
1-[2-(4-Fluorophenyl)morpholin-4-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 78900201
2-(Benzyloxy)-1-(7-(2-fluorophenyl)-1,4-thiazepan-4-yl)ethanone
CID 90630302
(7-(2-Fluorophenyl)-1,4-thiazepan-4-yl)(isochroman-3-yl)methanone
CID 90630322
(7-(2-Fluorophenyl)-1,4-thiazepan-4-yl)(isochroman-1-yl)methanone
CID 90630323
2-(Benzyloxy)-1-(7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl)ethanone
CID 90631843
(7-(2,5-Difluorophenyl)-1,4-thiazepan-4-yl)(isochroman-3-yl)methanone
CID 90631862
(7-(2,5-Difluorophenyl)-1,4-thiazepan-4-yl)(isochroman-1-yl)methanone
CID 90631863
2-((4-fluorophenyl)thio)-N-(isochroman-3-ylmethyl)-N-methylacetamide
CID 90635748
1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone
CID 100039031
1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-phenylmethoxyethanone
CID 100039033
(7-(2-Fluorophenyl)-1,1-dioxido-1,4-thiazepan-4-yl)(isochroman-3-yl)methanone
CID 121021585

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone (CID 90629535) is 3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone is O=C(C1Cc2ccccc2CO1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is LWMZYUICTLDMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c23-21(19-14-17-8-4-5-9-18(17)15-24-19)22-11-10-20(25-13-12-22)16-6-2-1-3-7-16/h1-9,19-20H,10-15H2.
What are the key properties of 3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 353.49 g/mol, XLogP of 3.83, 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-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90629535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).