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

C19H22F2N4O2S — CID 154991292

IUPAC(3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)N[C@@H](CC2CC2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H22F2N4O2S/c1-25-10-17-14(6-4-13(8-11-2-3-11)24-28(17,22)27)18(25)19(26)23-12-5-7-15(20)16(21)9-12/h5,7,9-11,13H,2-4,6,8H2,1H3,(H,23,26)(H2,22,24,27)/t13-,28?/m1/s1
InChIKeyZHQDCJFSYPFZIS-OGMHVPHJSA-N
MW408.47 g/mol
LogP3.58
Rot. Bonds4

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

(3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 154991292) has the molecular formula C19H22F2N4O2S and a molecular weight of 408.47 g/mol. Its IUPAC name is (3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name(3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID154991292
Molecular FormulaC19H22F2N4O2S
Molecular Weight408.47 g/mol
Exact Mass408.14
IUPAC Name(3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)N[C@@H](CC2CC2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H22F2N4O2S/c1-25-10-17-14(6-4-13(8-11-2-3-11)24-28(17,22)27)18(25)19(26)23-12-5-7-15(20)16(21)9-12/h5,7,9-11,13H,2-4,6,8H2,1H3,(H,23,26)(H2,22,24,27)/t13-,28?/m1/s1
InChIKeyZHQDCJFSYPFZIS-OGMHVPHJSA-N
XLogP3.58
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-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-(3,4-difluorophenyl)-3-ethyl-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838934
(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)-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)-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-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
(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
(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
[(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of (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) is (3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for (3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for (3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@@H](CC2CC2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is ZHQDCJFSYPFZIS-OGMHVPHJSA-N. The full InChI is InChI=1S/C19H22F2N4O2S/c1-25-10-17-14(6-4-13(8-11-2-3-11)24-28(17,22)27)18(25)19(26)23-12-5-7-15(20)16(21)9-12/h5,7,9-11,13H,2-4,6,8H2,1H3,(H,23,26)(H2,22,24,27)/t13-,28?/m1/s1.
What are the key properties of (3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
(3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 408.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 154991292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).