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

C19H21F3N4OS — CID 146607575

IUPAC7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESC/N=S1\NC(C(C)C)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H21F3N4OS/c1-10(2)15-6-5-12-16(28(23-3)25-15)9-26(4)18(12)19(27)24-11-7-13(20)17(22)14(21)8-11/h5-10,15H,1-4H3,(H,23,25)(H,24,27)
InChIKeyCEUNAVDNQPCOKO-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.04
Rot. Bonds3

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

7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607575) has the molecular formula C19H21F3N4OS and a molecular weight of 410.47 g/mol. Its IUPAC name is 7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146607575
Molecular FormulaC19H21F3N4OS
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC Name7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESC/N=S1\NC(C(C)C)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H21F3N4OS/c1-10(2)15-6-5-12-16(28(23-3)25-15)9-26(4)18(12)19(27)24-11-7-13(20)17(22)14(21)8-11/h5-10,15H,1-4H3,(H,23,25)(H,24,27)
InChIKeyCEUNAVDNQPCOKO-UHFFFAOYSA-N
XLogP4.04
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
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-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139471296
3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838971
7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607748
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
(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
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)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607835
N-(3,4-difluorophenyl)-3-(hydroxymethyl)-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607987
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
(3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607585
N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 140762687
(3S)-3-[(2S)-butan-2-yl]-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608800

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of 7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607575) is 7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for 7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for 7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is C/N=S1\NC(C(C)C)C=Cc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is CEUNAVDNQPCOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4OS/c1-10(2)15-6-5-12-16(28(23-3)25-15)9-26(4)18(12)19(27)24-11-7-13(20)17(22)14(21)8-11/h5-10,15H,1-4H3,(H,23,25)(H,24,27).
What are the key properties of 7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).