(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C24H24FN5O2S — CID 167697025

IUPAC(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)N[C@@H](Cc2ccc(C)cc2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C24H24FN5O2S/c1-15-3-5-16(6-4-15)11-19-7-9-20-22(33(27,32)29-19)14-30(2)23(20)24(31)28-18-8-10-21(25)17(12-18)13-26/h3-6,8,10,12,14,19H,7,9,11H2,1-2H3,(H,28,31)(H2,27,29,32)/t19-,33?/m1/s1
InChIKeyXUPWWBSNKAWQJC-SZFQZUEASA-N
MW465.55 g/mol
LogP4.06
Rot. Bonds4

About (3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 167697025) has the molecular formula C24H24FN5O2S and a molecular weight of 465.55 g/mol. Its IUPAC name is (3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID167697025
Molecular FormulaC24H24FN5O2S
Molecular Weight465.55 g/mol
Exact Mass465.16
IUPAC Name(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)N[C@@H](Cc2ccc(C)cc2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C24H24FN5O2S/c1-15-3-5-16(6-4-15)11-19-7-9-20-22(33(27,32)29-19)14-30(2)23(20)24(31)28-18-8-10-21(25)17(12-18)13-26/h3-6,8,10,12,14,19H,7,9,11H2,1-2H3,(H,28,31)(H2,27,29,32)/t19-,33?/m1/s1
InChIKeyXUPWWBSNKAWQJC-SZFQZUEASA-N
XLogP4.06
TPSA110.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide 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)-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)-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-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 167550179
(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
(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)-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
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
(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
(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
(3S)-N-(2-cyano-6-fluoro-4-pyridinyl)-3-(7,8-dihydronaphthalen-2-ylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991277
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 167697025) is (3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for (3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for (3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@@H](Cc2ccc(C)cc2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of (3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is XUPWWBSNKAWQJC-SZFQZUEASA-N. The full InChI is InChI=1S/C24H24FN5O2S/c1-15-3-5-16(6-4-15)11-19-7-9-20-22(33(27,32)29-19)14-30(2)23(20)24(31)28-18-8-10-21(25)17(12-18)13-26/h3-6,8,10,12,14,19H,7,9,11H2,1-2H3,(H,28,31)(H2,27,29,32)/t19-,33?/m1/s1.
What are the key properties of (3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 167697025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).