(5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C17H15BrFNOS — CID 46653524

IUPAC(5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Br)ccc2F)c2ccccc2S1
InChIInChI=1S/C17H15BrFNOS/c1-11-8-9-20(15-4-2-3-5-16(15)22-11)17(21)13-10-12(18)6-7-14(13)19/h2-7,10-11H,8-9H2,1H3
InChIKeyQLXWKTIBIFZMED-UHFFFAOYSA-N
MW380.28 g/mol
LogP5.12
Rot. Bonds1

About (5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

(5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 46653524) has the molecular formula C17H15BrFNOS and a molecular weight of 380.28 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID46653524
Molecular FormulaC17H15BrFNOS
Molecular Weight380.28 g/mol
Exact Mass379.00
IUPAC Name(5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Br)ccc2F)c2ccccc2S1
InChIInChI=1S/C17H15BrFNOS/c1-11-8-9-20(15-4-2-3-5-16(15)22-11)17(21)13-10-12(18)6-7-14(13)19/h2-7,10-11H,8-9H2,1H3
InChIKeyQLXWKTIBIFZMED-UHFFFAOYSA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.28
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone with MolForge

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Related Compounds

[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 46627584
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 27693091
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-nitrophenyl)methanone
CID 60596481
N-(4-bromo-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 20907195
2,3-dihydro-1,4-benzothiazin-4-yl-(2-fluoro-5-methylphenyl)methanone
CID 62509753
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
(5-bromo-2-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590344
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 46653494
(4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541546

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of (5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 46653524) is (5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for (5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is CC1CCN(C(=O)c2cc(Br)ccc2F)c2ccccc2S1.
What is the InChIKey of (5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is QLXWKTIBIFZMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNOS/c1-11-8-9-20(15-4-2-3-5-16(15)22-11)17(21)13-10-12(18)6-7-14(13)19/h2-7,10-11H,8-9H2,1H3.
What are the key properties of (5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
(5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 380.28 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 46653524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).