(3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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

C20H19F6N3O5S — CID 160945505

IUPAC(3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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
SMILESC=C[C@](O)([C@H]1COc2c(cn(C)c2C(=O)Nc2ccc(C)c(C(F)(F)F)c2)S(=O)(=O)N1)C(F)(F)F
InChIInChI=1S/C20H19F6N3O5S/c1-4-18(31,20(24,25)26)14-9-34-16-13(35(32,33)28-14)8-29(3)15(16)17(30)27-11-6-5-10(2)12(7-11)19(21,22)23/h4-8,14,28,31H,1,9H2,2-3H3,(H,27,30)/t14-,18+/m1/s1
InChIKeySNHMLARXCVDDGS-KDOFPFPSSA-N
MW527.44 g/mol
LogP3.12
Rot. Bonds4

About (3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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

(3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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 (PubChem CID 160945505) has the molecular formula C20H19F6N3O5S and a molecular weight of 527.44 g/mol. Its IUPAC name is (3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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.

Molecular Properties

Compound Name(3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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
PubChem CID160945505
Molecular FormulaC20H19F6N3O5S
Molecular Weight527.44 g/mol
Exact Mass527.09
IUPAC Name(3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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
SMILESC=C[C@](O)([C@H]1COc2c(cn(C)c2C(=O)Nc2ccc(C)c(C(F)(F)F)c2)S(=O)(=O)N1)C(F)(F)F
InChIInChI=1S/C20H19F6N3O5S/c1-4-18(31,20(24,25)26)14-9-34-16-13(35(32,33)28-14)8-29(3)15(16)17(30)27-11-6-5-10(2)12(7-11)19(21,22)23/h4-8,14,28,31H,1,9H2,2-3H3,(H,27,30)/t14-,18+/m1/s1
InChIKeySNHMLARXCVDDGS-KDOFPFPSSA-N
XLogP3.12
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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 with MolForge

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Related Compounds

(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
(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-(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 154682113
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
(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155257996
(3S)-N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155257997
(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155061983
methyl 6-[(3-fluoro-4-methylphenyl)carbamoyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-3-carboxylate
CID 159407598
3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 159112087
(3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-3,3-difluoro-1-hydroxyprop-2-enyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 158173671
(3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 158947317
7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylic acid
CID 146336979
(3R)-N-(3-cyano-4-methylphenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 159877769

Frequently Asked Questions

What is the IUPAC name of (3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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?
The IUPAC name of (3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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 160945505) is (3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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.
What is the SMILES notation for (3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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?
The canonical SMILES for (3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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 is C=C[C@](O)([C@H]1COc2c(cn(C)c2C(=O)Nc2ccc(C)c(C(F)(F)F)c2)S(=O)(=O)N1)C(F)(F)F.
What is the InChIKey of (3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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?
The InChIKey is SNHMLARXCVDDGS-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H19F6N3O5S/c1-4-18(31,20(24,25)26)14-9-34-16-13(35(32,33)28-14)8-29(3)15(16)17(30)27-11-6-5-10(2)12(7-11)19(21,22)23/h4-8,14,28,31H,1,9H2,2-3H3,(H,27,30)/t14-,18+/m1/s1.
What are the key properties of (3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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?
(3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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 has a molecular weight of 527.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-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 is sourced from PubChem (CID 160945505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).