(3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C20H26F2N4O2S — CID 146607607

IUPAC(3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCCN=S1(=O)N[C@@H](C(C)C)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H26F2N4O2S/c1-5-23-29(28)18-11-26(4)19(14(18)7-9-17(25-29)12(2)3)20(27)24-13-6-8-15(21)16(22)10-13/h6,8,10-12,17H,5,7,9H2,1-4H3,(H,24,27)(H,23,25,28)/t17-,29?/m1/s1
InChIKeyZKUXUFQBEHOEOD-RLDYEDSHSA-N
MW424.52 g/mol
LogP3.88
Rot. Bonds4

About (3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607607) has the molecular formula C20H26F2N4O2S and a molecular weight of 424.52 g/mol. Its IUPAC name is (3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146607607
Molecular FormulaC20H26F2N4O2S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name(3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCCN=S1(=O)N[C@@H](C(C)C)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H26F2N4O2S/c1-5-23-29(28)18-11-26(4)19(14(18)7-9-17(25-29)12(2)3)20(27)24-13-6-8-15(21)16(22)10-13/h6,8,10-12,17H,5,7,9H2,1-4H3,(H,24,27)(H,23,25,28)/t17-,29?/m1/s1
InChIKeyZKUXUFQBEHOEOD-RLDYEDSHSA-N
XLogP3.88
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide with MolForge

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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
(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
(3R)-N-(3,4-difluorophenyl)-3-ethyl-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838934
(3R)-N-(3,4-difluorophenyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607521
(3S)-3-benzyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607711
(3S)-N-(3,4-difluorophenyl)-1-imino-3,7-dimethyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;methane;sulfane
CID 157465427
(3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991292
(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
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-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607844
3-[(2S)-butan-2-yl]-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 140762743

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of (3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607607) is (3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for (3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for (3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is CCN=S1(=O)N[C@@H](C(C)C)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is ZKUXUFQBEHOEOD-RLDYEDSHSA-N. The full InChI is InChI=1S/C20H26F2N4O2S/c1-5-23-29(28)18-11-26(4)19(14(18)7-9-17(25-29)12(2)3)20(27)24-13-6-8-15(21)16(22)10-13/h6,8,10-12,17H,5,7,9H2,1-4H3,(H,24,27)(H,23,25,28)/t17-,29?/m1/s1.
What are the key properties of (3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
(3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).