(1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

C17H16FN3O2S2 — CID 134574708

IUPAC(1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)C(c4ccc(F)cc4)N2C(=O)[C@]1(C)S3=S
InChIInChI=1S/C17H16FN3O2S2/c1-15(9-19)8-17-14(23)20(3)16(2,25(17)24)13(22)21(17)12(15)10-4-6-11(18)7-5-10/h4-7,12H,8H2,1-3H3/t12?,15-,16+,17+,25?/m1/s1
InChIKeyUKLWWSZMNSTBTD-QPIXMCNPSA-N
MW377.47 g/mol
LogP1.61
Rot. Bonds1

About (1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

(1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (PubChem CID 134574708) has the molecular formula C17H16FN3O2S2 and a molecular weight of 377.47 g/mol. Its IUPAC name is (1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
PubChem CID134574708
Molecular FormulaC17H16FN3O2S2
Molecular Weight377.47 g/mol
Exact Mass377.07
IUPAC Name(1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN1C(=O)[C@@]23C[C@](C)(C#N)C(c4ccc(F)cc4)N2C(=O)[C@]1(C)S3=S
InChIInChI=1S/C17H16FN3O2S2/c1-15(9-19)8-17-14(23)20(3)16(2,25(17)24)13(22)21(17)12(15)10-4-6-11(18)7-5-10/h4-7,12H,8H2,1-3H3/t12?,15-,16+,17+,25?/m1/s1
InChIKeyUKLWWSZMNSTBTD-QPIXMCNPSA-N
XLogP1.61
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The IUPAC name of (1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (CID 134574708) is (1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.
What is the SMILES notation for (1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The canonical SMILES for (1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is CN1C(=O)[C@@]23C[C@](C)(C#N)C(c4ccc(F)cc4)N2C(=O)[C@]1(C)S3=S.
What is the InChIKey of (1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The InChIKey is UKLWWSZMNSTBTD-QPIXMCNPSA-N. The full InChI is InChI=1S/C17H16FN3O2S2/c1-15(9-19)8-17-14(23)20(3)16(2,25(17)24)13(22)21(17)12(15)10-4-6-11(18)7-5-10/h4-7,12H,8H2,1-3H3/t12?,15-,16+,17+,25?/m1/s1.
What are the key properties of (1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
(1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile has a molecular weight of 377.47 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S)-4-(4-fluorophenyl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is sourced from PubChem (CID 134574708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).