[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

C20H23F2NO3S — CID 70797083

IUPAC[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
SMILESCC1(C)C2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1)[C@@H]3C2
InChIInChI=1S/C20H23F2NO3S/c1-19(2)12-5-6-20(19)10-27(25,26)23(17(20)8-12)18(24)14-9-13(14)11-3-4-15(21)16(22)7-11/h3-4,7,12-14,17H,5-6,8-10H2,1-2H3/t12?,13-,14+,17+,20+/m0/s1
InChIKeyTVALZZRJOJVLGL-JKYCVPPPSA-N
MW395.47 g/mol
LogP3.44
Rot. Bonds2

About [(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (PubChem CID 70797083) has the molecular formula C20H23F2NO3S and a molecular weight of 395.47 g/mol. Its IUPAC name is [(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
PubChem CID70797083
Molecular FormulaC20H23F2NO3S
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Name[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
SMILESCC1(C)C2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1)[C@@H]3C2
InChIInChI=1S/C20H23F2NO3S/c1-19(2)12-5-6-20(19)10-27(25,26)23(17(20)8-12)18(24)14-9-13(14)11-3-4-15(21)16(22)7-11/h3-4,7,12-14,17H,5-6,8-10H2,1-2H3/t12?,13-,14+,17+,20+/m0/s1
InChIKeyTVALZZRJOJVLGL-JKYCVPPPSA-N
XLogP3.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(-)-N-[(3R)-3-(4-Fluorophenyl)-pentanoyl]bornane-10,2-sultam
CID 101855420
(-)-N-[(3S)-3-(4-Fluorophenyl-4-methyl)hexanoyl]bornane-10,2-sultam
CID 101855427
(E)-3-(3,4-difluorophenyl)-1-[(1S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one
CID 134847780
[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 134861461
[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone
CID 134884046
(3R)-3-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one
CID 134984977
(2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one
CID 134984978
(E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one
CID 135001349
tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate
CID 139148448
(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-fluorophenyl)-2-hydroxypropan-1-one
CID 168330100
(3S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[dimethyl(phenyl)silyl]butan-1-one
CID 10949824
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 11268038

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The IUPAC name of [(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (CID 70797083) is [(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The canonical SMILES for [(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is CC1(C)C2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1)[C@@H]3C2.
What is the InChIKey of [(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The InChIKey is TVALZZRJOJVLGL-JKYCVPPPSA-N. The full InChI is InChI=1S/C20H23F2NO3S/c1-19(2)12-5-6-20(19)10-27(25,26)23(17(20)8-12)18(24)14-9-13(14)11-3-4-15(21)16(22)7-11/h3-4,7,12-14,17H,5-6,8-10H2,1-2H3/t12?,13-,14+,17+,20+/m0/s1.
What are the key properties of [(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone has a molecular weight of 395.47 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is sourced from PubChem (CID 70797083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).