3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C18H17F3N4OS — CID 166838971

IUPAC3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(C2CC2)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H17F3N4OS/c1-25-8-15-11(4-5-14(9-2-3-9)24-27(15)22)17(25)18(26)23-10-6-12(19)16(21)13(20)7-10/h4-9,14H,2-3H2,1H3,(H2,22,24)(H,23,26)
InChIKeyLZXXGWVVLMCSBJ-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.74
Rot. Bonds3

About 3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 166838971) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID166838971
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC Name3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(C2CC2)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H17F3N4OS/c1-25-8-15-11(4-5-14(9-2-3-9)24-27(15)22)17(25)18(26)23-10-6-12(19)16(21)13(20)7-10/h4-9,14H,2-3H2,1H3,(H2,22,24)(H,23,26)
InChIKeyLZXXGWVVLMCSBJ-UHFFFAOYSA-N
XLogP3.74
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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
3-cyclohexyl-N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607601
N-(3,4-difluorophenyl)-3-(hydroxymethyl)-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607987
7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607575
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607624
3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426178
N-(3,4-difluoro-5-phosphanylphenyl)-3-[3-(4-fluorophenyl)propyl]-1-imino-7-methyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608746
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)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607622
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
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607961
3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426095

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of 3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 166838971) is 3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for 3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for 3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]/N=S1\NC(C2CC2)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is LZXXGWVVLMCSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c1-25-8-15-11(4-5-14(9-2-3-9)24-27(15)22)17(25)18(26)23-10-6-12(19)16(21)13(20)7-10/h4-9,14H,2-3H2,1H3,(H2,22,24)(H,23,26).
What are the key properties of 3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 166838971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).