(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

C17H18ClFN4O4S — CID 163206211

IUPAC(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
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(Cl)c1)OC[C@]1(CCNC1)NS2(=O)=O
InChIInChI=1S/C17H18ClFN4O4S/c1-23-7-13-15(27-9-17(4-5-20-8-17)22-28(13,25)26)14(23)16(24)21-10-2-3-12(19)11(18)6-10/h2-3,6-7,20,22H,4-5,8-9H2,1H3,(H,21,24)/t17-/m1/s1
InChIKeyXDNQQHABFKBSLJ-QGZVFWFLSA-N
MW428.87 g/mol
LogP1.47
Rot. Bonds2

About (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

(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 (PubChem CID 163206211) has the molecular formula C17H18ClFN4O4S and a molecular weight of 428.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163206211
Molecular FormulaC17H18ClFN4O4S
Molecular Weight428.87 g/mol
Exact Mass428.07
IUPAC Name(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
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(Cl)c1)OC[C@]1(CCNC1)NS2(=O)=O
InChIInChI=1S/C17H18ClFN4O4S/c1-23-7-13-15(27-9-17(4-5-20-8-17)22-28(13,25)26)14(23)16(24)21-10-2-3-12(19)11(18)6-10/h2-3,6-7,20,22H,4-5,8-9H2,1H3,(H,21,24)/t17-/m1/s1
InChIKeyXDNQQHABFKBSLJ-QGZVFWFLSA-N
XLogP1.47
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide;hydrochloride
CID 168738356
(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
(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
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
(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
(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
N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,4'-piperidine]-6-carboxamide
CID 167012213
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
(1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 164731053

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cc2c(c1C(=O)Nc1ccc(F)c(Cl)c1)OC[C@]1(CCNC1)NS2(=O)=O.
What is the InChIKey of (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?
The InChIKey is XDNQQHABFKBSLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18ClFN4O4S/c1-23-7-13-15(27-9-17(4-5-20-8-17)22-28(13,25)26)14(23)16(24)21-10-2-3-12(19)11(18)6-10/h2-3,6-7,20,22H,4-5,8-9H2,1H3,(H,21,24)/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.87 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163206211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).