8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C20H13F5N2OS — CID 142512091

IUPAC8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCN1CCc2cc(C(=O)Nc3c(F)cc(F)cc3F)sc2-c2cc(F)c(F)cc21
InChIInChI=1S/C20H13F5N2OS/c1-27-3-2-9-4-17(20(28)26-18-14(24)5-10(21)6-15(18)25)29-19(9)11-7-12(22)13(23)8-16(11)27/h4-8H,2-3H2,1H3,(H,26,28)
InChIKeyHZIJTUODICPMFY-UHFFFAOYSA-N
MW424.39 g/mol
LogP5.36
Rot. Bonds2

About 8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 142512091) has the molecular formula C20H13F5N2OS and a molecular weight of 424.39 g/mol. Its IUPAC name is 8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID142512091
Molecular FormulaC20H13F5N2OS
Molecular Weight424.39 g/mol
Exact Mass424.07
IUPAC Name8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCN1CCc2cc(C(=O)Nc3c(F)cc(F)cc3F)sc2-c2cc(F)c(F)cc21
InChIInChI=1S/C20H13F5N2OS/c1-27-3-2-9-4-17(20(28)26-18-14(24)5-10(21)6-15(18)25)29-19(9)11-7-12(22)13(23)8-16(11)27/h4-8H,2-3H2,1H3,(H,26,28)
InChIKeyHZIJTUODICPMFY-UHFFFAOYSA-N
XLogP5.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-fluoro-N-(2-fluorophenyl)-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 142512349
methyl 12-fluoro-9-methyl-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
CID 137384647
N-(2,4-difluoro-6-propan-2-ylphenyl)-8-fluoro-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;ethane;4-(methylamino)benzaldehyde;6-methyl-3-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazine-4-carbaldehyde
CID 142512227
6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137391360
N-(2-fluoro-6-methylphenyl)-6-[6-(oxan-4-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248667
ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 130248446
N-(2-fluoro-6-methylphenyl)-6-[6-(furan-2-ylmethylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248994
12-fluoro-9-[4-[[2-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1H-pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
CID 142511717
N-(4-fluorophenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947383
N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 167045516
N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-(oxan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137388969
N-(2,6-dimethylphenyl)-8-fluoro-6-methyl-4,5-dihydro-1H-pyrrolo[3,2-d][1]benzazepine-2-carboxamide
CID 142512275

Frequently Asked Questions

What is the IUPAC name of 8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of 8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 142512091) is 8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for 8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for 8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is CN1CCc2cc(C(=O)Nc3c(F)cc(F)cc3F)sc2-c2cc(F)c(F)cc21.
What is the InChIKey of 8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is HZIJTUODICPMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2OS/c1-27-3-2-9-4-17(20(28)26-18-14(24)5-10(21)6-15(18)25)29-19(9)11-7-12(22)13(23)8-16(11)27/h4-8H,2-3H2,1H3,(H,26,28).
What are the key properties of 8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 424.39 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-difluoro-6-methyl-N-(2,4,6-trifluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 142512091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).