N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C23H22FN5OS — CID 166838922

IUPACN-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(C(/C=C\C)=C/C=C)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C23H22FN5OS/c1-4-6-15(7-5-2)20-11-9-18-21(31(26)28-20)14-29(3)22(18)23(30)27-17-8-10-19(24)16(12-17)13-25/h4-12,14,20H,1H2,2-3H3,(H2,26,28)(H,27,30)/b7-5-,15-6+
InChIKeyBOZQYBBKDRDYOW-FIVZRHHBSA-N
MW435.53 g/mol
LogP4.62
Rot. Bonds5

About N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 166838922) has the molecular formula C23H22FN5OS and a molecular weight of 435.53 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID166838922
Molecular FormulaC23H22FN5OS
Molecular Weight435.53 g/mol
Exact Mass435.15
IUPAC NameN-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(C(/C=C\C)=C/C=C)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C23H22FN5OS/c1-4-6-15(7-5-2)20-11-9-18-21(31(26)28-20)14-29(3)22(18)23(30)27-17-8-10-19(24)16(12-17)13-25/h4-12,14,20H,1H2,2-3H3,(H2,26,28)(H,27,30)/b7-5-,15-6+
InChIKeyBOZQYBBKDRDYOW-FIVZRHHBSA-N
XLogP4.62
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide with MolForge

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Related Compounds

N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991285
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607624
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607622
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607961
N-(3,4-difluorophenyl)-3-(hydroxymethyl)-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607987
(3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838946
3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838971
N-(3-cyano-4-fluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607692
N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane
CID 154682126
N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607466
N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607835
N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene
CID 154682038

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 166838922) is N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]/N=S1\NC(C(/C=C\C)=C/C=C)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is BOZQYBBKDRDYOW-FIVZRHHBSA-N. The full InChI is InChI=1S/C23H22FN5OS/c1-4-6-15(7-5-2)20-11-9-18-21(31(26)28-20)14-29(3)22(18)23(30)27-17-8-10-19(24)16(12-17)13-25/h4-12,14,20H,1H2,2-3H3,(H2,26,28)(H,27,30)/b7-5-,15-6+.
What are the key properties of N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 166838922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).