(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

C23H21FN4O3S — CID 139471334

IUPAC(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
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OC[C@](C)(Cc1ccccc1)NS2=O
InChIInChI=1S/C23H21FN4O3S/c1-23(11-15-6-4-3-5-7-15)14-31-21-19(32(30)27-23)13-28(2)20(21)22(29)26-17-8-9-18(24)16(10-17)12-25/h3-10,13,27H,11,14H2,1-2H3,(H,26,29)/t23-,32?/m0/s1
InChIKeyGJLOTFFLHGCSCC-SZGIACGNSA-N
MW452.51 g/mol
LogP3.29
Rot. Bonds4

About (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

(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 (PubChem CID 139471334) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139471334
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name(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
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OC[C@](C)(Cc1ccccc1)NS2=O
InChIInChI=1S/C23H21FN4O3S/c1-23(11-15-6-4-3-5-7-15)14-31-21-19(32(30)27-23)13-28(2)20(21)22(29)26-17-8-9-18(24)16(10-17)12-25/h3-10,13,27H,11,14H2,1-2H3,(H,26,29)/t23-,32?/m0/s1
InChIKeyGJLOTFFLHGCSCC-SZGIACGNSA-N
XLogP3.29
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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
(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
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)-3-benzyl-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471305
(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
(3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471248
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607961
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
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
N-(3,4-difluorophenyl)-3-(1-hydroxyethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471265

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OC[C@](C)(Cc1ccccc1)NS2=O.
What is the InChIKey of (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?
The InChIKey is GJLOTFFLHGCSCC-SZGIACGNSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-23(11-15-6-4-3-5-7-15)14-31-21-19(32(30)27-23)13-28(2)20(21)22(29)26-17-8-9-18(24)16(10-17)12-25/h3-10,13,27H,11,14H2,1-2H3,(H,26,29)/t23-,32?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139471334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).