cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol

C18H20F3N3O5S — CID 139471244

IUPACcyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol
SMILESCn1cc2c(c1C(O)Nc1cc(F)c(F)c(F)c1)OC[C@H](C(O)C1CC1)NS2(=O)=O
InChIInChI=1S/C18H20F3N3O5S/c1-24-6-13-17(29-7-12(23-30(13,27)28)16(25)8-2-3-8)15(24)18(26)22-9-4-10(19)14(21)11(20)5-9/h4-6,8,12,16,18,22-23,25-26H,2-3,7H2,1H3/t12-,16?,18?/m1/s1
InChIKeyFCQPQHSKCDEMCF-YAJMATIESA-N
MW447.44 g/mol
LogP1.36
Rot. Bonds5

About cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol

cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol (PubChem CID 139471244) has the molecular formula C18H20F3N3O5S and a molecular weight of 447.44 g/mol. Its IUPAC name is cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol.

Molecular Properties

Compound Namecyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol
PubChem CID139471244
Molecular FormulaC18H20F3N3O5S
Molecular Weight447.44 g/mol
Exact Mass447.11
IUPAC Namecyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol
SMILESCn1cc2c(c1C(O)Nc1cc(F)c(F)c(F)c1)OC[C@H](C(O)C1CC1)NS2(=O)=O
InChIInChI=1S/C18H20F3N3O5S/c1-24-6-13-17(29-7-12(23-30(13,27)28)16(25)8-2-3-8)15(24)18(26)22-9-4-10(19)14(21)11(20)5-9/h4-6,8,12,16,18,22-23,25-26H,2-3,7H2,1H3/t12-,16?,18?/m1/s1
InChIKeyFCQPQHSKCDEMCF-YAJMATIESA-N
XLogP1.36
TPSA112.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[[(3-ethenyl-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-6-yl)-hydroxymethyl]amino]-2-fluorobenzonitrile
CID 155062099
(1R,11R)-6,13-dimethyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146337016
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
13-[(2S)-2-aminopropanoyl]-6-methyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346524
[(3R)-3-(cyclopropylmethyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]-(3,4,5-trifluoroanilino)methanol
CID 166839024
(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
6-methyl-13-methylsulfonyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146336944
(1R,11R)-6-methyl-13-oxamoyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315604
13-[2-(dimethylamino)-2-oxoacetyl]-6-methyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315573
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
(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
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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol?
The IUPAC name of cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol (CID 139471244) is cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol.
What is the SMILES notation for cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol?
The canonical SMILES for cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol is Cn1cc2c(c1C(O)Nc1cc(F)c(F)c(F)c1)OC[C@H](C(O)C1CC1)NS2(=O)=O.
What is the InChIKey of cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol?
The InChIKey is FCQPQHSKCDEMCF-YAJMATIESA-N. The full InChI is InChI=1S/C18H20F3N3O5S/c1-24-6-13-17(29-7-12(23-30(13,27)28)16(25)8-2-3-8)15(24)18(26)22-9-4-10(19)14(21)11(20)5-9/h4-6,8,12,16,18,22-23,25-26H,2-3,7H2,1H3/t12-,16?,18?/m1/s1.
What are the key properties of cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol?
cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol has a molecular weight of 447.44 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3R)-6-[hydroxy-(3,4,5-trifluoroanilino)methyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepin-3-yl]methanol is sourced from PubChem (CID 139471244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).