[(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol

C19H23F3N4O2S — CID 166839024

IUPAC[(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol
SMILES[H]N=S1(=O)N[C@@H](CC2CC2)CCc2c1cn(C)c2C(O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H23F3N4O2S/c1-26-9-16-13(5-4-11(6-10-2-3-10)25-29(16,23)28)18(26)19(27)24-12-7-14(20)17(22)15(21)8-12/h7-11,19,24,27H,2-6H2,1H3,(H2,23,25,28)/t11-,19?,29?/m1/s1
InChIKeyIADQMWMFJINVCJ-LQZYQFFBSA-N
MW428.48 g/mol
LogP3.57
Rot. Bonds5

About [(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol

[(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol (PubChem CID 166839024) has the molecular formula C19H23F3N4O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is [(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol.

Molecular Properties

Compound Name[(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol
PubChem CID166839024
Molecular FormulaC19H23F3N4O2S
Molecular Weight428.48 g/mol
Exact Mass428.15
IUPAC Name[(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol
SMILES[H]N=S1(=O)N[C@@H](CC2CC2)CCc2c1cn(C)c2C(O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H23F3N4O2S/c1-26-9-16-13(5-4-11(6-10-2-3-10)25-29(16,23)28)18(26)19(27)24-12-7-14(20)17(22)15(21)8-12/h7-11,19,24,27H,2-6H2,1H3,(H2,23,25,28)/t11-,19?,29?/m1/s1
InChIKeyIADQMWMFJINVCJ-LQZYQFFBSA-N
XLogP3.57
TPSA90.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile
CID 146608272
4-[[[(3R)-3-cyclohexyl-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-hydroxymethyl]amino]-6-fluoropyridine-2-carbonitrile
CID 166839017
(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
1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol
CID 166839015
(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
cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol
CID 139471244
(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)-1-imino-7-methyl-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607629
(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
1-imino-3-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426172

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol?
The IUPAC name of [(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol (CID 166839024) is [(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol.
What is the SMILES notation for [(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol?
The canonical SMILES for [(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol is [H]N=S1(=O)N[C@@H](CC2CC2)CCc2c1cn(C)c2C(O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of [(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol?
The InChIKey is IADQMWMFJINVCJ-LQZYQFFBSA-N. The full InChI is InChI=1S/C19H23F3N4O2S/c1-26-9-16-13(5-4-11(6-10-2-3-10)25-29(16,23)28)18(26)19(27)24-12-7-14(20)17(22)15(21)8-12/h7-11,19,24,27H,2-6H2,1H3,(H2,23,25,28)/t11-,19?,29?/m1/s1.
What are the key properties of [(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol?
[(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol has a molecular weight of 428.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol is sourced from PubChem (CID 166839024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).