(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

C22H30F2N4O2S — CID 166839006

IUPAC(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
SMILES[H]N=S1(=O)N[C@@H](C2CCCCC2)CCc2c1cn(C)c2C(=O)NC(=C)/C=C(F)\C(F)=C/C
InChIInChI=1S/C22H30F2N4O2S/c1-4-17(23)18(24)12-14(2)26-22(29)21-16-10-11-19(15-8-6-5-7-9-15)27-31(25,30)20(16)13-28(21)3/h4,12-13,15,19H,2,5-11H2,1,3H3,(H,26,29)(H2,25,27,30)/b17-4+,18-12+/t19-,31?/m1/s1
InChIKeyWVMSBBOZKSCKFC-NXLKFJNFSA-N
MW452.57 g/mol
LogP4.80
Rot. Bonds5

About (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

(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 (PubChem CID 166839006) has the molecular formula C22H30F2N4O2S and a molecular weight of 452.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166839006
Molecular FormulaC22H30F2N4O2S
Molecular Weight452.57 g/mol
Exact Mass452.21
IUPAC Name(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
SMILES[H]N=S1(=O)N[C@@H](C2CCCCC2)CCc2c1cn(C)c2C(=O)NC(=C)/C=C(F)\C(F)=C/C
InChIInChI=1S/C22H30F2N4O2S/c1-4-17(23)18(24)12-14(2)26-22(29)21-16-10-11-19(15-8-6-5-7-9-15)27-31(25,30)20(16)13-28(21)3/h4,12-13,15,19H,2,5-11H2,1,3H3,(H,26,29)(H2,25,27,30)/b17-4+,18-12+/t19-,31?/m1/s1
InChIKeyWVMSBBOZKSCKFC-NXLKFJNFSA-N
XLogP4.80
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(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)-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-[(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)-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
3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426095
(3R)-N-(2-chloro-4-pyridinyl)-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 146607519
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
N-[3-(difluoromethyl)-4-fluorophenyl]-3,7-dimethyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139462826
[3-[(4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamic acid
CID 146309457
(3S)-N-(3-chloro-4-fluorophenyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607583
2-methyl-2-azatricyclo[11.7.0.03,9]icosane
CID 155380713

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]N=S1(=O)N[C@@H](C2CCCCC2)CCc2c1cn(C)c2C(=O)NC(=C)/C=C(F)\C(F)=C/C.
What is the InChIKey of (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?
The InChIKey is WVMSBBOZKSCKFC-NXLKFJNFSA-N. The full InChI is InChI=1S/C22H30F2N4O2S/c1-4-17(23)18(24)12-14(2)26-22(29)21-16-10-11-19(15-8-6-5-7-9-15)27-31(25,30)20(16)13-28(21)3/h4,12-13,15,19H,2,5-11H2,1,3H3,(H,26,29)(H2,25,27,30)/b17-4+,18-12+/t19-,31?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.57 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166839006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).