3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C17H17F3N4O3S — CID 155426178

IUPAC3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)NC(C(C)O)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H17F3N4O3S/c1-8(25)13-4-3-10-14(28(21,27)23-13)7-24(2)16(10)17(26)22-9-5-11(18)15(20)12(19)6-9/h3-8,13,25H,1-2H3,(H,22,26)(H2,21,23,27)
InChIKeyWEKGWHFYNJCBEN-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.38
Rot. Bonds3

About 3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 155426178) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID155426178
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Name3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)NC(C(C)O)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H17F3N4O3S/c1-8(25)13-4-3-10-14(28(21,27)23-13)7-24(2)16(10)17(26)22-9-5-11(18)15(20)12(19)6-9/h3-8,13,25H,1-2H3,(H,22,26)(H2,21,23,27)
InChIKeyWEKGWHFYNJCBEN-UHFFFAOYSA-N
XLogP2.38
TPSA107.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607585
(3S)-3-[(2S)-butan-2-yl]-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608800
N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426253
N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 140762687
(3S)-N-(3-chloro-4-fluorophenyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607583
3-[(2S)-butan-2-yl]-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426094
3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426095
(3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991308
(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-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838946
7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607575
(3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991305

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of 3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 155426178) is 3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for 3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for 3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)NC(C(C)O)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is WEKGWHFYNJCBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-8(25)13-4-3-10-14(28(21,27)23-13)7-24(2)16(10)17(26)22-9-5-11(18)15(20)12(19)6-9/h3-8,13,25H,1-2H3,(H,22,26)(H2,21,23,27).
What are the key properties of 3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 414.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 155426178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).