(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

C19H18F2N4O5S — CID 158173671

IUPAC(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
SMILESCc1ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@H]([C@H](O)C=C(F)F)CO3)cc1C#N
InChIInChI=1S/C19H18F2N4O5S/c1-10-3-4-12(5-11(10)7-22)23-19(27)17-18-15(8-25(17)2)31(28,29)24-13(9-30-18)14(26)6-16(20)21/h3-6,8,13-14,24,26H,9H2,1-2H3,(H,23,27)/t13-,14-/m1/s1
InChIKeyNODSGHYTAWGVKC-ZIAGYGMSSA-N
MW452.44 g/mol
LogP1.64
Rot. Bonds4

About (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

(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 (PubChem CID 158173671) has the molecular formula C19H18F2N4O5S and a molecular weight of 452.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158173671
Molecular FormulaC19H18F2N4O5S
Molecular Weight452.44 g/mol
Exact Mass452.10
IUPAC Name(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
SMILESCc1ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@H]([C@H](O)C=C(F)F)CO3)cc1C#N
InChIInChI=1S/C19H18F2N4O5S/c1-10-3-4-12(5-11(10)7-22)23-19(27)17-18-15(8-25(17)2)31(28,29)24-13(9-30-18)14(26)6-16(20)21/h3-6,8,13-14,24,26H,9H2,1-2H3,(H,23,27)/t13-,14-/m1/s1
InChIKeyNODSGHYTAWGVKC-ZIAGYGMSSA-N
XLogP1.64
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-cyano-4-methylphenyl)-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;N-(3-cyano-4-methylphenyl)-3-(3,3-difluoroprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3-prop-2-enyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 159295077
(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
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
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-(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
(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
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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@H]([C@H](O)C=C(F)F)CO3)cc1C#N.
What is the InChIKey of (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?
The InChIKey is NODSGHYTAWGVKC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H18F2N4O5S/c1-10-3-4-12(5-11(10)7-22)23-19(27)17-18-15(8-25(17)2)31(28,29)24-13(9-30-18)14(26)6-16(20)21/h3-6,8,13-14,24,26H,9H2,1-2H3,(H,23,27)/t13-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158173671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).