(3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

About (3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607473) has the molecular formula C22H19FN6O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is (3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name	(3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID	146607473
Molecular Formula	C22H19FN6O2S
Molecular Weight	450.50 g/mol
Exact Mass	450.13
IUPAC Name	(3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES	[H]N=S1(=O)N[C@@H](Cc2ccccc2)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1
InChI	InChI=1S/C22H19FN6O2S/c1-29-13-19-18(21(29)22(30)27-16-10-17(12-24)26-20(23)11-16)8-7-15(28-32(19,25)31)9-14-5-3-2-4-6-14/h2-8,10-11,13,15H,9H2,1H3,(H2,25,28,31)(H,26,27,30)/t15-,32?/m1/s1
InChIKey	CXFRFLUOSFIVBQ-AFNFGUAVSA-N
XLogP	3.23
TPSA	123.66 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of (3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607473) is (3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

What is the SMILES notation for (3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for (3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@@H](Cc2ccccc2)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1.

What is the InChIKey of (3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is CXFRFLUOSFIVBQ-AFNFGUAVSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c1-29-13-19-18(21(29)22(30)27-16-10-17(12-24)26-20(23)11-16)8-7-15(28-32(19,25)31)9-14-5-3-2-4-6-14/h2-8,10-11,13,15H,9H2,1H3,(H2,25,28,31)(H,26,27,30)/t15-,32?/m1/s1.

What are the key properties of (3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

(3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-benzyl-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).