N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C17H17F2N3O4S — CID 140762687

IUPACN-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESC[C@H](O)C1C=Cc2c(cn(C)c2C(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)N1
InChIInChI=1S/C17H17F2N3O4S/c1-9(23)14-6-4-11-15(27(25,26)21-14)8-22(2)16(11)17(24)20-10-3-5-12(18)13(19)7-10/h3-9,14,21,23H,1-2H3,(H,20,24)/t9-,14?/m0/s1
InChIKeyRINFQRYUWUARFR-CUVJYRNJSA-N
MW397.40 g/mol
LogP1.61
Rot. Bonds3

About N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 140762687) has the molecular formula C17H17F2N3O4S and a molecular weight of 397.40 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID140762687
Molecular FormulaC17H17F2N3O4S
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC NameN-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESC[C@H](O)C1C=Cc2c(cn(C)c2C(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)N1
InChIInChI=1S/C17H17F2N3O4S/c1-9(23)14-6-4-11-15(27(25,26)21-14)8-22(2)16(11)17(24)20-10-3-5-12(18)13(19)7-10/h3-9,14,21,23H,1-2H3,(H,20,24)/t9-,14?/m0/s1
InChIKeyRINFQRYUWUARFR-CUVJYRNJSA-N
XLogP1.61
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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)-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
(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)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991308
3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426095
(3R)-N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608823
N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426253
(3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607832
N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide
CID 162614476
3-[(2S)-butan-2-yl]-N-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 140762743
(3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154682313
(3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 158698671

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 140762687) is N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is C[C@H](O)C1C=Cc2c(cn(C)c2C(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)N1.
What is the InChIKey of N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is RINFQRYUWUARFR-CUVJYRNJSA-N. The full InChI is InChI=1S/C17H17F2N3O4S/c1-9(23)14-6-4-11-15(27(25,26)21-14)8-22(2)16(11)17(24)20-10-3-5-12(18)13(19)7-10/h3-9,14,21,23H,1-2H3,(H,20,24)/t9-,14?/m0/s1.
What are the key properties of N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 140762687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).