N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide

C18H18F3N3O3S — CID 162614476

IUPACN-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(C(F)F)c1)C=CC(C)(C)NS2(=O)=O
InChIInChI=1S/C18H18F3N3O3S/c1-18(2)7-6-11-14(28(26,27)23-18)9-24(3)15(11)17(25)22-10-4-5-13(19)12(8-10)16(20)21/h4-9,16,23H,1-3H3,(H,22,25)
InChIKeyLZTPHPVCUNCHLZ-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.44
Rot. Bonds3

About N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide

N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 162614476) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID162614476
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC NameN-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(C(F)F)c1)C=CC(C)(C)NS2(=O)=O
InChIInChI=1S/C18H18F3N3O3S/c1-18(2)7-6-11-14(28(26,27)23-18)9-24(3)15(11)17(25)22-10-4-5-13(19)12(8-10)16(20)21/h4-9,16,23H,1-3H3,(H,22,25)
InChIKeyLZTPHPVCUNCHLZ-UHFFFAOYSA-N
XLogP3.44
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide;hydrochloride
CID 168738356
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-(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-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide
CID 163206248
N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139471296
(3S)-N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxo-1'-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]spiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide
CID 166709005
(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
(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
3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426095
N-(3-chloro-4-fluorophenyl)-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide;hydrochloride
CID 163206254
(3R)-N-(3-chloro-4-fluorophenyl)-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide
CID 163206211
(1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride
CID 155315583

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide (CID 162614476) is N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide is Cn1cc2c(c1C(=O)Nc1ccc(F)c(C(F)F)c1)C=CC(C)(C)NS2(=O)=O.
What is the InChIKey of N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is LZTPHPVCUNCHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-18(2)7-6-11-14(28(26,27)23-18)9-24(3)15(11)17(25)22-10-4-5-13(19)12(8-10)16(20)21/h4-9,16,23H,1-3H3,(H,22,25).
What are the key properties of N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide?
N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 162614476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).