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

C20H24FNO3S — CID 85216779

IUPAC(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone
SMILESCC1(C)C2CCC13CS(=O)(=O)N(C(=O)C1CC1c1ccc(F)cc1)C3C2
InChIInChI=1S/C20H24FNO3S/c1-19(2)13-7-8-20(19)11-26(24,25)22(17(20)9-13)18(23)16-10-15(16)12-3-5-14(21)6-4-12/h3-6,13,15-17H,7-11H2,1-2H3
InChIKeyLJHUTMZMSRUFFA-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.30
Rot. Bonds2

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

(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone (PubChem CID 85216779) has the molecular formula C20H24FNO3S and a molecular weight of 377.48 g/mol. Its IUPAC name is (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone
PubChem CID85216779
Molecular FormulaC20H24FNO3S
Molecular Weight377.48 g/mol
Exact Mass377.15
IUPAC Name(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone
SMILESCC1(C)C2CCC13CS(=O)(=O)N(C(=O)C1CC1c1ccc(F)cc1)C3C2
InChIInChI=1S/C20H24FNO3S/c1-19(2)13-7-8-20(19)11-26(24,25)22(17(20)9-13)18(23)16-10-15(16)12-3-5-14(21)6-4-12/h3-6,13,15-17H,7-11H2,1-2H3
InChIKeyLJHUTMZMSRUFFA-UHFFFAOYSA-N
XLogP3.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone with MolForge

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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 (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone?
The IUPAC name of (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone (CID 85216779) is (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone?
The canonical SMILES for (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone is CC1(C)C2CCC13CS(=O)(=O)N(C(=O)C1CC1c1ccc(F)cc1)C3C2.
What is the InChIKey of (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone?
The InChIKey is LJHUTMZMSRUFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3S/c1-19(2)13-7-8-20(19)11-26(24,25)22(17(20)9-13)18(23)16-10-15(16)12-3-5-14(21)6-4-12/h3-6,13,15-17H,7-11H2,1-2H3.
What are the key properties of (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone?
(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone has a molecular weight of 377.48 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 85216779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).