(E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one

C19H21F2NO3S — CID 135001349

IUPAC(E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)/C=C/c1ccc(F)c(F)c1)[C@H]3C2
InChIInChI=1S/C19H21F2NO3S/c1-18(2)13-7-8-19(18)11-26(24,25)22(16(19)10-13)17(23)6-4-12-3-5-14(20)15(21)9-12/h3-6,9,13,16H,7-8,10-11H2,1-2H3/b6-4+/t13-,16+,19-/m1/s1
InChIKeyRSZFNQMNZSXXIE-IRDNIOPWSA-N
MW381.44 g/mol
LogP3.34
Rot. Bonds2

About (E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one

(E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one (PubChem CID 135001349) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one
PubChem CID135001349
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Name(E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)/C=C/c1ccc(F)c(F)c1)[C@H]3C2
InChIInChI=1S/C19H21F2NO3S/c1-18(2)13-7-8-19(18)11-26(24,25)22(16(19)10-13)17(23)6-4-12-3-5-14(20)15(21)9-12/h3-6,9,13,16H,7-8,10-11H2,1-2H3/b6-4+/t13-,16+,19-/m1/s1
InChIKeyRSZFNQMNZSXXIE-IRDNIOPWSA-N
XLogP3.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one 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
(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
(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
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone
CID 102589269
[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 70797083
(E)-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one
CID 70951878
[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 71079254

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one (CID 135001349) is (E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)/C=C/c1ccc(F)c(F)c1)[C@H]3C2.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one?
The InChIKey is RSZFNQMNZSXXIE-IRDNIOPWSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c1-18(2)13-7-8-19(18)11-26(24,25)22(16(19)10-13)17(23)6-4-12-3-5-14(20)15(21)9-12/h3-6,9,13,16H,7-8,10-11H2,1-2H3/b6-4+/t13-,16+,19-/m1/s1.
What are the key properties of (E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one?
(E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one has a molecular weight of 381.44 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 135001349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).