(3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C20H19FN4O4S — CID 154682227

IUPAC(3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCC#C[C@H](O)[C@H]1CCc2c(cn(C)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)(=O)N1
InChIInChI=1S/C20H19FN4O4S/c1-3-4-17(26)16-8-6-14-18(30(28,29)24-16)11-25(2)19(14)20(27)23-13-5-7-15(21)12(9-13)10-22/h5,7,9,11,16-17,24,26H,6,8H2,1-2H3,(H,23,27)/t16-,17+/m1/s1
InChIKeyUNXRTGWDYALIGT-SJORKVTESA-N
MW430.46 g/mol
LogP1.27
Rot. Bonds3

About (3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 154682227) has the molecular formula C20H19FN4O4S and a molecular weight of 430.46 g/mol. Its IUPAC name is (3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID154682227
Molecular FormulaC20H19FN4O4S
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name(3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCC#C[C@H](O)[C@H]1CCc2c(cn(C)c2C(=O)Nc2ccc(F)c(C#N)c2)S(=O)(=O)N1
InChIInChI=1S/C20H19FN4O4S/c1-3-4-17(26)16-8-6-14-18(30(28,29)24-16)11-25(2)19(14)20(27)23-13-5-7-15(21)12(9-13)10-22/h5,7,9,11,16-17,24,26H,6,8H2,1-2H3,(H,23,27)/t16-,17+/m1/s1
InChIKeyUNXRTGWDYALIGT-SJORKVTESA-N
XLogP1.27
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607794
(3R)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607710
N-(3-ethynyl-4-fluorophenyl)-7-methyl-1,1-dioxo-3-(trifluoromethyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 158698673
(3S)-N-(3-cyano-4-fluorophenyl)-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 155258035
(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607629
(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
N-[3-(difluoromethyl)-4-fluorophenyl]-3,7-dimethyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139462826
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
(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 167697025
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
(3S)-N-(3,4-difluorophenyl)-3-(2-hydroxypropan-2-yl)-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;sulfane
CID 159999207
(3R)-N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608823

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 154682227) is (3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for (3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for (3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is CC#C[C@H](O)[C@H]1CCc2c(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-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is UNXRTGWDYALIGT-SJORKVTESA-N. The full InChI is InChI=1S/C20H19FN4O4S/c1-3-4-17(26)16-8-6-14-18(30(28,29)24-16)11-25(2)19(14)20(27)23-13-5-7-15(21)12(9-13)10-22/h5,7,9,11,16-17,24,26H,6,8H2,1-2H3,(H,23,27)/t16-,17+/m1/s1.
What are the key properties of (3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
(3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 154682227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).