(1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

C18H15F2N3O4S — CID 134578609

IUPAC(1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OC(F)(F)O5)N2C(=O)[C@]1(C)S3
InChIInChI=1S/C18H15F2N3O4S/c1-15(8-21)7-17-14(25)22(3)16(2,28-17)13(24)23(17)12(15)9-4-5-10-11(6-9)27-18(19,20)26-10/h4-6,12H,7H2,1-3H3/t12-,15+,16-,17-/m0/s1
InChIKeyGETCWDTWNUSCDX-IEAZIUSSSA-N
MW407.40 g/mol
LogP2.44
Rot. Bonds1

About (1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

(1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (PubChem CID 134578609) has the molecular formula C18H15F2N3O4S and a molecular weight of 407.40 g/mol. Its IUPAC name is (1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
PubChem CID134578609
Molecular FormulaC18H15F2N3O4S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name(1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OC(F)(F)O5)N2C(=O)[C@]1(C)S3
InChIInChI=1S/C18H15F2N3O4S/c1-15(8-21)7-17-14(25)22(3)16(2,28-17)13(24)23(17)12(15)9-4-5-10-11(6-9)27-18(19,20)26-10/h4-6,12H,7H2,1-3H3/t12-,15+,16-,17-/m0/s1
InChIKeyGETCWDTWNUSCDX-IEAZIUSSSA-N
XLogP2.44
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile with MolForge

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Related Compounds

(3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 126565466
(3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126565960
(1S,3S,7S)-4-(3,4-dimethylphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 159893369
(3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 163657635
(1S,3S,4R,7S)-4-(2-bromo-5-methoxyphenyl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 134578564
(1S,3R,4R,7R)-4-(1,3-benzodioxol-5-yl)-3,11-dimethyl-6,10-dioxo-7-prop-1-en-2-yl-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 155088251
(3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 126565988
(1S,3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-11-cyclopropyl-3,7-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 74220818
(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-11-cyclopropyl-3,7-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 118440156
(7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616515
4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 126565648
(1R,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440164

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The IUPAC name of (1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (CID 134578609) is (1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.
What is the SMILES notation for (1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The canonical SMILES for (1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is CN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OC(F)(F)O5)N2C(=O)[C@]1(C)S3.
What is the InChIKey of (1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The InChIKey is GETCWDTWNUSCDX-IEAZIUSSSA-N. The full InChI is InChI=1S/C18H15F2N3O4S/c1-15(8-21)7-17-14(25)22(3)16(2,28-17)13(24)23(17)12(15)9-4-5-10-11(6-9)27-18(19,20)26-10/h4-6,12H,7H2,1-3H3/t12-,15+,16-,17-/m0/s1.
What are the key properties of (1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
(1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile has a molecular weight of 407.40 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is sourced from PubChem (CID 134578609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).