(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

C18H16F4N4O5S — CID 155257997

IUPAC(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
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OC[C@@H]([C@@](C)(O)C(F)(F)F)NS2(=O)=O
InChIInChI=1S/C18H16F4N4O5S/c1-17(28,18(20,21)22)13-8-31-15-12(32(29,30)25-13)7-26(2)14(15)16(27)24-10-3-4-11(19)9(5-10)6-23/h3-5,7,13,25,28H,8H2,1-2H3,(H,24,27)/t13-,17+/m0/s1
InChIKeyYPYFPHAZQSXWJA-SUMWQHHRSA-N
MW476.41 g/mol
LogP1.64
Rot. Bonds3

About (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

(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 (PubChem CID 155257997) has the molecular formula C18H16F4N4O5S and a molecular weight of 476.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155257997
Molecular FormulaC18H16F4N4O5S
Molecular Weight476.41 g/mol
Exact Mass476.08
IUPAC Name(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
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OC[C@@H]([C@@](C)(O)C(F)(F)F)NS2(=O)=O
InChIInChI=1S/C18H16F4N4O5S/c1-17(28,18(20,21)22)13-8-31-15-12(32(29,30)25-13)7-26(2)14(15)16(27)24-10-3-4-11(19)9(5-10)6-23/h3-5,7,13,25,28H,8H2,1-2H3,(H,24,27)/t13-,17+/m0/s1
InChIKeyYPYFPHAZQSXWJA-SUMWQHHRSA-N
XLogP1.64
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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
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)-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-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155257996
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-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1,1-dioxo-3-[(2S)-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 154682066
(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-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682310
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OC[C@@H]([C@@](C)(O)C(F)(F)F)NS2(=O)=O.
What is the InChIKey of (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?
The InChIKey is YPYFPHAZQSXWJA-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H16F4N4O5S/c1-17(28,18(20,21)22)13-8-31-15-12(32(29,30)25-13)7-26(2)14(15)16(27)24-10-3-4-11(19)9(5-10)6-23/h3-5,7,13,25,28H,8H2,1-2H3,(H,24,27)/t13-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.41 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155257997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).