(3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

C19H19FN4O4S — CID 154682293

IUPAC(3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
SMILESC=CC[C@]1(C)COc2c(cn(C)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)(=O)N1
InChIInChI=1S/C19H19FN4O4S/c1-4-7-19(2)11-28-17-15(29(26,27)23-19)10-24(3)16(17)18(25)22-13-5-6-14(20)12(8-13)9-21/h4-6,8,10,23H,1,7,11H2,2-3H3,(H,22,25)/t19-/m1/s1
InChIKeyPBEHYCGUXBQMDF-LJQANCHMSA-N
MW418.45 g/mol
LogP2.29
Rot. Bonds4

About (3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

(3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (PubChem CID 154682293) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is (3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
PubChem CID154682293
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name(3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
SMILESC=CC[C@]1(C)COc2c(cn(C)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)(=O)N1
InChIInChI=1S/C19H19FN4O4S/c1-4-7-19(2)11-28-17-15(29(26,27)23-19)10-24(3)16(17)18(25)22-13-5-6-14(20)12(8-13)9-21/h4-6,8,10,23H,1,7,11H2,2-3H3,(H,22,25)/t19-/m1/s1
InChIKeyPBEHYCGUXBQMDF-LJQANCHMSA-N
XLogP2.29
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide with MolForge

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Related Compounds

(3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane
CID 160742573
N-(3-cyano-4-fluorophenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682328
(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
N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-prop-2-ynyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682147
(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)-3-(3-hydroxyprop-1-ynyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682246
(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
N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 167647698
(3S)-N-(3-cyano-4-fluorophenyl)-3-(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 155062049
(3S)-N-(3-cyano-4-fluorophenyl)-3-ethenyl-3-(hydroxymethyl)-7-methyl-1-oxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682306
(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
N-(3-chloro-4-fluorophenyl)-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide;hydrochloride
CID 163206254

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?
The IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (CID 154682293) is (3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.
What is the SMILES notation for (3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?
The canonical SMILES for (3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is C=CC[C@]1(C)COc2c(cn(C)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)(=O)N1.
What is the InChIKey of (3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?
The InChIKey is PBEHYCGUXBQMDF-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c1-4-7-19(2)11-28-17-15(29(26,27)23-19)10-24(3)16(17)18(25)22-13-5-6-14(20)12(8-13)9-21/h4-6,8,10,23H,1,7,11H2,2-3H3,(H,22,25)/t19-/m1/s1.
What are the key properties of (3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?
(3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is sourced from PubChem (CID 154682293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).