[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C18H17F2NO3S — CID 17476213

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCOc1cc(C(=O)N2CCCSc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C18H17F2NO3S/c1-23-15-11-12(7-8-14(15)24-18(19)20)17(22)21-9-4-10-25-16-6-3-2-5-13(16)21/h2-3,5-8,11,18H,4,9-10H2,1H3
InChIKeyCAAIYGXOAPUBLJ-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.44
Rot. Bonds4

About [4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 17476213) has the molecular formula C18H17F2NO3S and a molecular weight of 365.40 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID17476213
Molecular FormulaC18H17F2NO3S
Molecular Weight365.40 g/mol
Exact Mass365.09
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCOc1cc(C(=O)N2CCCSc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C18H17F2NO3S/c1-23-15-11-12(7-8-14(15)24-18(19)20)17(22)21-9-4-10-25-16-6-3-2-5-13(16)21/h2-3,5-8,11,18H,4,9-10H2,1H3
InChIKeyCAAIYGXOAPUBLJ-UHFFFAOYSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone with MolForge

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Related Compounds

2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78806237
2,3-dihydro-1,4-benzothiazin-4-yl-(3-methoxyphenyl)methanone
CID 47005086
N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide
CID 39095283
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501369
(4-aminopiperidin-1-yl)-[4-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119376566
2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 42892997
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one
CID 38041136
(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 30779857
3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide
CID 17480588
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 17476213) is [4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is COc1cc(C(=O)N2CCCSc3ccccc32)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is CAAIYGXOAPUBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3S/c1-23-15-11-12(7-8-14(15)24-18(19)20)17(22)21-9-4-10-25-16-6-3-2-5-13(16)21/h2-3,5-8,11,18H,4,9-10H2,1H3.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 365.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 17476213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).