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

C18H21F2N3O4S — CID 140762743

IUPAC3-[(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
SMILESCC[C@H](C)C1COc2c(cn(C)c2C(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)N1
InChIInChI=1S/C18H21F2N3O4S/c1-4-10(2)14-9-27-17-15(28(25,26)22-14)8-23(3)16(17)18(24)21-11-5-6-12(19)13(20)7-11/h5-8,10,14,22H,4,9H2,1-3H3,(H,21,24)/t10-,14?/m0/s1
InChIKeyXJFHMBJQCHVEMY-XLLULAGJSA-N
MW413.45 g/mol
LogP2.64
Rot. Bonds4

About 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

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 (PubChem CID 140762743) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID140762743
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Name3-[(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
SMILESCC[C@H](C)C1COc2c(cn(C)c2C(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)N1
InChIInChI=1S/C18H21F2N3O4S/c1-4-10(2)14-9-27-17-15(28(25,26)22-14)8-23(3)16(17)18(24)21-11-5-6-12(19)13(20)7-11/h5-8,10,14,22H,4,9H2,1-3H3,(H,21,24)/t10-,14?/m0/s1
InChIKeyXJFHMBJQCHVEMY-XLLULAGJSA-N
XLogP2.64
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-(3,4-difluorophenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6-diazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146336937
(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-(3,4-difluorophenyl)-7-methyl-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane
CID 157382373
(3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155062049
methyl 6-[(3-fluoro-4-methylphenyl)carbamoyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-3-carboxylate
CID 159407598
N-(3-cyano-4-fluorophenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682328
N-(3,4-difluorophenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155330395
(3S)-N-(3-cyano-4-fluorophenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155258035
(3R)-N-(3-cyano-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682246
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
3-ethenyl-7-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 158396385
N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-prop-2-ynyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)C1COc2c(cn(C)c2C(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)N1.
What is the InChIKey of 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?
The InChIKey is XJFHMBJQCHVEMY-XLLULAGJSA-N. The full InChI is InChI=1S/C18H21F2N3O4S/c1-4-10(2)14-9-27-17-15(28(25,26)22-14)8-23(3)16(17)18(24)21-11-5-6-12(19)13(20)7-11/h5-8,10,14,22H,4,9H2,1-3H3,(H,21,24)/t10-,14?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 413.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140762743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).