N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C19H20F3N3O2S — CID 139471296

IUPACN-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCC(C)C1C=Cc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)F)c2)S(=O)N1
InChIInChI=1S/C19H20F3N3O2S/c1-10(2)15-7-5-12-16(28(27)24-15)9-25(3)17(12)19(26)23-11-4-6-14(20)13(8-11)18(21)22/h4-10,15,18,24H,1-3H3,(H,23,26)
InChIKeyAYAPAKCSHPSHIJ-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.02
Rot. Bonds4

About N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 139471296) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID139471296
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC NameN-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCC(C)C1C=Cc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)F)c2)S(=O)N1
InChIInChI=1S/C19H20F3N3O2S/c1-10(2)15-7-5-12-16(28(27)24-15)9-25(3)17(12)19(26)23-11-4-6-14(20)13(8-11)18(21)22/h4-10,15,18,24H,1-3H3,(H,23,26)
InChIKeyAYAPAKCSHPSHIJ-UHFFFAOYSA-N
XLogP4.02
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(3,4-difluorophenyl)-3-(hydroxymethyl)-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607987
N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide
CID 162614476
(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-(3,4-difluorophenyl)-3,4,7-trimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471226
N-(3,4-difluorophenyl)-3-(1-hydroxyethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471265
N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 140762687
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-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-(difluoromethyl)-4-fluorophenyl]-3,7-dimethyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139462826
N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607466

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 139471296) is N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is CC(C)C1C=Cc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)F)c2)S(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is AYAPAKCSHPSHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-10(2)15-7-5-12-16(28(27)24-15)9-25(3)17(12)19(26)23-11-4-6-14(20)13(8-11)18(21)22/h4-10,15,18,24H,1-3H3,(H,23,26).
What are the key properties of N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 411.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 139471296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).