(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

C18H17FN4O4S — CID 154682306

IUPAC(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
SMILESC=C[C@]1(CO)COc2c(cn(C)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)N1
InChIInChI=1S/C18H17FN4O4S/c1-3-18(9-24)10-27-16-14(28(26)22-18)8-23(2)15(16)17(25)21-12-4-5-13(19)11(6-12)7-20/h3-6,8,22,24H,1,9-10H2,2H3,(H,21,25)/t18-,28?/m0/s1
InChIKeyHYZOPCOWZZLOGT-BVFFRPSBSA-N
MW404.42 g/mol
LogP1.21
Rot. Bonds4

About (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

(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 (PubChem CID 154682306) has the molecular formula C18H17FN4O4S and a molecular weight of 404.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154682306
Molecular FormulaC18H17FN4O4S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC Name(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
SMILESC=C[C@]1(CO)COc2c(cn(C)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)N1
InChIInChI=1S/C18H17FN4O4S/c1-3-18(9-24)10-27-16-14(28(26)22-18)8-23(2)15(16)17(25)21-12-4-5-13(19)11(6-12)7-20/h3-6,8,22,24H,1,9-10H2,2H3,(H,21,25)/t18-,28?/m0/s1
InChIKeyHYZOPCOWZZLOGT-BVFFRPSBSA-N
XLogP1.21
TPSA116.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-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
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
(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
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
(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)-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
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-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062092
N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,4'-piperidine]-6-carboxamide
CID 167012213
3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 155060306

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@]1(CO)COc2c(cn(C)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)N1.
What is the InChIKey of (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?
The InChIKey is HYZOPCOWZZLOGT-BVFFRPSBSA-N. The full InChI is InChI=1S/C18H17FN4O4S/c1-3-18(9-24)10-27-16-14(28(26)22-18)8-23(2)15(16)17(25)21-12-4-5-13(19)11(6-12)7-20/h3-6,8,22,24H,1,9-10H2,2H3,(H,21,25)/t18-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.42 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154682306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).