(3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C18H17F4N3O2S — CID 154682110

IUPAC(3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESC=C[C@H]1CCc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)(F)F)c2)S(=O)N1
InChIInChI=1S/C18H17F4N3O2S/c1-3-10-4-6-12-15(28(27)24-10)9-25(2)16(12)17(26)23-11-5-7-14(19)13(8-11)18(20,21)22/h3,5,7-10,24H,1,4,6H2,2H3,(H,23,26)/t10-,28?/m0/s1
InChIKeyAPXFWSNYPAOSAD-BMPWMAOISA-N
MW415.41 g/mol
LogP3.55
Rot. Bonds3

About (3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 154682110) has the molecular formula C18H17F4N3O2S and a molecular weight of 415.41 g/mol. Its IUPAC name is (3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name(3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID154682110
Molecular FormulaC18H17F4N3O2S
Molecular Weight415.41 g/mol
Exact Mass415.10
IUPAC Name(3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESC=C[C@H]1CCc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)(F)F)c2)S(=O)N1
InChIInChI=1S/C18H17F4N3O2S/c1-3-10-4-6-12-15(28(27)24-10)9-25(2)16(12)17(26)23-11-5-7-14(19)13(8-11)18(20,21)22/h3,5,7-10,24H,1,4,6H2,2H3,(H,23,26)/t10-,28?/m0/s1
InChIKeyAPXFWSNYPAOSAD-BMPWMAOISA-N
XLogP3.55
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane
CID 154682126
N-(3-cyano-4-fluorophenyl)-7-methyl-1-oxo-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139471292
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(1-hydroxybut-2-ynyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682282
3-ethyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682083
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682095
N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607835
N-(3,4-difluorophenyl)-3-(1-hydroxyethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471265
N-(3,4-difluorophenyl)-3,4,7-trimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471226
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 155062075
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607961
3-ethenyl-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 158396385
(3R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1,1-dioxo-3-[(2S)-1,1,1-trifluoro-2-hydroxybut-3-en-2-yl]-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682066

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of (3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 154682110) is (3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for (3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for (3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is C=C[C@H]1CCc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)(F)F)c2)S(=O)N1.
What is the InChIKey of (3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is APXFWSNYPAOSAD-BMPWMAOISA-N. The full InChI is InChI=1S/C18H17F4N3O2S/c1-3-10-4-6-12-15(28(27)24-10)9-25(2)16(12)17(26)23-11-5-7-14(19)13(8-11)18(20,21)22/h3,5,7-10,24H,1,4,6H2,2H3,(H,23,26)/t10-,28?/m0/s1.
What are the key properties of (3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
(3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 415.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 154682110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).