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

C21H27FN6O2S — CID 166839017

IUPAC4-[[[(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
SMILES[H]N=S1(=O)N[C@@H](C2CCCCC2)CCc2c1cn(C)c2C(O)Nc1cc(F)nc(C#N)c1
InChIInChI=1S/C21H27FN6O2S/c1-28-12-18-16(7-8-17(27-31(18,24)30)13-5-3-2-4-6-13)20(28)21(29)26-14-9-15(11-23)25-19(22)10-14/h9-10,12-13,17,21,29H,2-8H2,1H3,(H,25,26)(H2,24,27,30)/t17-,21?,31?/m1/s1
InChIKeyPOGMHLOKVBNEEP-YPIFFHBRSA-N
MW446.55 g/mol
LogP3.34
Rot. Bonds4

About 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

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 (PubChem CID 166839017) has the molecular formula C21H27FN6O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[(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
PubChem CID166839017
Molecular FormulaC21H27FN6O2S
Molecular Weight446.55 g/mol
Exact Mass446.19
IUPAC Name4-[[[(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
SMILES[H]N=S1(=O)N[C@@H](C2CCCCC2)CCc2c1cn(C)c2C(O)Nc1cc(F)nc(C#N)c1
InChIInChI=1S/C21H27FN6O2S/c1-28-12-18-16(7-8-17(27-31(18,24)30)13-5-3-2-4-6-13)20(28)21(29)26-14-9-15(11-23)25-19(22)10-14/h9-10,12-13,17,21,29H,2-8H2,1H3,(H,25,26)(H2,24,27,30)/t17-,21?,31?/m1/s1
InChIKeyPOGMHLOKVBNEEP-YPIFFHBRSA-N
XLogP3.34
TPSA126.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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

6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile
CID 166838936
(3R)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607446
[(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
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
(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
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
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)-N-(2-cyano-6-fluoro-4-pyridinyl)-1-imino-7-methyl-1-oxo-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608029
(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
N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607596
(3R)-3-cyclohexyl-N-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166839006
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]N=S1(=O)N[C@@H](C2CCCCC2)CCc2c1cn(C)c2C(O)Nc1cc(F)nc(C#N)c1.
What is the InChIKey of 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?
The InChIKey is POGMHLOKVBNEEP-YPIFFHBRSA-N. The full InChI is InChI=1S/C21H27FN6O2S/c1-28-12-18-16(7-8-17(27-31(18,24)30)13-5-3-2-4-6-13)20(28)21(29)26-14-9-15(11-23)25-19(22)10-14/h9-10,12-13,17,21,29H,2-8H2,1H3,(H,25,26)(H2,24,27,30)/t17-,21?,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.55 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166839017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).