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

C18H20ClF3N4O4S — CID 168738356

IUPACN-[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
SMILESCl.Cn1cc2c(c1C(=O)Nc1ccc(F)c(C(F)F)c1)OCC1(CCNC1)NS2(=O)=O
InChIInChI=1S/C18H19F3N4O4S.ClH/c1-25-7-13-15(29-9-18(4-5-22-8-18)24-30(13,27)28)14(25)17(26)23-10-2-3-12(19)11(6-10)16(20)21;/h2-3,6-7,16,22,24H,4-5,8-9H2,1H3,(H,23,26);1H
InChIKeyNKTIGYHYBODDFZ-UHFFFAOYSA-N
MW480.90 g/mol
LogP2.18
Rot. Bonds3

About 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

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 (PubChem CID 168738356) has the molecular formula C18H20ClF3N4O4S and a molecular weight of 480.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID168738356
Molecular FormulaC18H20ClF3N4O4S
Molecular Weight480.90 g/mol
Exact Mass480.08
IUPAC NameN-[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
SMILESCl.Cn1cc2c(c1C(=O)Nc1ccc(F)c(C(F)F)c1)OCC1(CCNC1)NS2(=O)=O
InChIInChI=1S/C18H19F3N4O4S.ClH/c1-25-7-13-15(29-9-18(4-5-22-8-18)24-30(13,27)28)14(25)17(26)23-10-2-3-12(19)11(6-10)16(20)21;/h2-3,6-7,16,22,24H,4-5,8-9H2,1H3,(H,23,26);1H
InChIKeyNKTIGYHYBODDFZ-UHFFFAOYSA-N
XLogP2.18
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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-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
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
(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]-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
(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
(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
(3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682293
(3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane
CID 160742573
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
(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
CID 155724904

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cn1cc2c(c1C(=O)Nc1ccc(F)c(C(F)F)c1)OCC1(CCNC1)NS2(=O)=O.
What is the InChIKey of 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?
The InChIKey is NKTIGYHYBODDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S.ClH/c1-25-7-13-15(29-9-18(4-5-22-8-18)24-30(13,27)28)14(25)17(26)23-10-2-3-12(19)11(6-10)16(20)21;/h2-3,6-7,16,22,24H,4-5,8-9H2,1H3,(H,23,26);1H.
What are the key properties of 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?
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 has a molecular weight of 480.90 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168738356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).