(3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

C20H17F2N3O3S — CID 139471248

IUPAC(3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(F)c1)OC[C@@H](c1ccccc1)NS2=O
InChIInChI=1S/C20H17F2N3O3S/c1-25-10-17-19(18(25)20(26)23-13-7-8-14(21)15(22)9-13)28-11-16(24-29(17)27)12-5-3-2-4-6-12/h2-10,16,24H,11H2,1H3,(H,23,26)/t16-,29?/m0/s1
InChIKeyCIALYOQYTNIYPC-NUZMYHNKSA-N
MW417.44 g/mol
LogP3.30
Rot. Bonds3

About (3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

(3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (PubChem CID 139471248) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is (3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
PubChem CID139471248
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name(3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(F)c1)OC[C@@H](c1ccccc1)NS2=O
InChIInChI=1S/C20H17F2N3O3S/c1-25-10-17-19(18(25)20(26)23-13-7-8-14(21)15(22)9-13)28-11-16(24-29(17)27)12-5-3-2-4-6-12/h2-10,16,24H,11H2,1H3,(H,23,26)/t16-,29?/m0/s1
InChIKeyCIALYOQYTNIYPC-NUZMYHNKSA-N
XLogP3.30
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide with MolForge

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Related Compounds

(3R)-3-benzyl-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471305
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
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-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
CID 146363202
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)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene
CID 154682038
N-(3-cyano-4-fluorophenyl)-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 154682310
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
N-(3,4-difluorophenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6-diazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146336937
ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate
CID 146363332
(3S)-3-benzyl-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1-oxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471334

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?
The IUPAC name of (3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (CID 139471248) is (3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.
What is the SMILES notation for (3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?
The canonical SMILES for (3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is Cn1cc2c(c1C(=O)Nc1ccc(F)c(F)c1)OC[C@@H](c1ccccc1)NS2=O.
What is the InChIKey of (3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?
The InChIKey is CIALYOQYTNIYPC-NUZMYHNKSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-25-10-17-19(18(25)20(26)23-13-7-8-14(21)15(22)9-13)28-11-16(24-29(17)27)12-5-3-2-4-6-12/h2-10,16,24H,11H2,1H3,(H,23,26)/t16-,29?/m0/s1.
What are the key properties of (3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?
(3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is sourced from PubChem (CID 139471248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).