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

C22H21F6N5O6S — CID 163206248

IUPACN-[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
SMILESC[C@H](NC(=O)C(=O)N1CC2(COc3c(cn(C)c3C(=O)Nc3ccc(F)c(C(F)F)c3)S(=O)(=O)N2)C1)C(F)(F)F
InChIInChI=1S/C22H21F6N5O6S/c1-10(22(26,27)28)29-19(35)20(36)33-7-21(8-33)9-39-16-14(40(37,38)31-21)6-32(2)15(16)18(34)30-11-3-4-13(23)12(5-11)17(24)25/h3-6,10,17,31H,7-9H2,1-2H3,(H,29,35)(H,30,34)/t10-/m0/s1
InChIKeySILZZRDKHNCPAA-JTQLQIEISA-N
MW597.49 g/mol
LogP1.67
Rot. Bonds4

About 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

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 (PubChem CID 163206248) has the molecular formula C22H21F6N5O6S and a molecular weight of 597.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID163206248
Molecular FormulaC22H21F6N5O6S
Molecular Weight597.49 g/mol
Exact Mass597.11
IUPAC NameN-[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
SMILESC[C@H](NC(=O)C(=O)N1CC2(COc3c(cn(C)c3C(=O)Nc3ccc(F)c(C(F)F)c3)S(=O)(=O)N2)C1)C(F)(F)F
InChIInChI=1S/C22H21F6N5O6S/c1-10(22(26,27)28)29-19(35)20(36)33-7-21(8-33)9-39-16-14(40(37,38)31-21)6-32(2)15(16)18(34)30-11-3-4-13(23)12(5-11)17(24)25/h3-6,10,17,31H,7-9H2,1-2H3,(H,29,35)(H,30,34)/t10-/m0/s1
InChIKeySILZZRDKHNCPAA-JTQLQIEISA-N
XLogP1.67
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.49
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1-oxo-1'-[2-oxo-2-[[(2R)-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 166713089
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
(1S,11S)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155657773
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
(1R,11R)-N-(4-fluoro-3-methylphenyl)-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 155315553
N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
CID 155319224
(3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide
CID 166713006
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
N-[3-(difluoromethyl)-4-fluorophenyl]-3,3,7-trimethyl-1,1-dioxo-2H-pyrrolo[3,4-f]thiazepine-6-carboxamide
CID 162614476
N-[3-(difluoromethyl)-4-fluorophenyl]-3,7-dimethyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139462826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)C(=O)N1CC2(COc3c(cn(C)c3C(=O)Nc3ccc(F)c(C(F)F)c3)S(=O)(=O)N2)C1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SILZZRDKHNCPAA-JTQLQIEISA-N. The full InChI is InChI=1S/C22H21F6N5O6S/c1-10(22(26,27)28)29-19(35)20(36)33-7-21(8-33)9-39-16-14(40(37,38)31-21)6-32(2)15(16)18(34)30-11-3-4-13(23)12(5-11)17(24)25/h3-6,10,17,31H,7-9H2,1-2H3,(H,29,35)(H,30,34)/t10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 597.49 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163206248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).