(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione

C20H15ClF4N2O4S — CID 164541512

IUPAC(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
SMILESCOCO[C@@H]1CSc2c(-c3ccc(F)c(Cl)c3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1
InChIInChI=1S/C20H15ClF4N2O4S/c1-30-8-31-10-6-27-16-11(18(28)26-19(27)29)5-12(20(23,24)25)15(17(16)32-7-10)9-2-3-14(22)13(21)4-9/h2-5,10H,6-8H2,1H3,(H,26,28,29)/t10-/m0/s1
InChIKeyOMWUKEHGKLZRFF-JTQLQIEISA-N
MW490.86 g/mol
LogP4.26
Rot. Bonds4

About (12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione

(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione (PubChem CID 164541512) has the molecular formula C20H15ClF4N2O4S and a molecular weight of 490.86 g/mol. Its IUPAC name is (12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione.

Molecular Properties

Compound Name(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
PubChem CID164541512
Molecular FormulaC20H15ClF4N2O4S
Molecular Weight490.86 g/mol
Exact Mass490.04
IUPAC Name(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
SMILESCOCO[C@@H]1CSc2c(-c3ccc(F)c(Cl)c3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1
InChIInChI=1S/C20H15ClF4N2O4S/c1-30-8-31-10-6-27-16-11(18(28)26-19(27)29)5-12(20(23,24)25)15(17(16)32-7-10)9-2-3-14(22)13(21)4-9/h2-5,10H,6-8H2,1H3,(H,26,28,29)/t10-/m0/s1
InChIKeyOMWUKEHGKLZRFF-JTQLQIEISA-N
XLogP4.26
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
The IUPAC name of (12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione (CID 164541512) is (12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione.
What is the SMILES notation for (12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
The canonical SMILES for (12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione is COCO[C@@H]1CSc2c(-c3ccc(F)c(Cl)c3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1.
What is the InChIKey of (12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
The InChIKey is OMWUKEHGKLZRFF-JTQLQIEISA-N. The full InChI is InChI=1S/C20H15ClF4N2O4S/c1-30-8-31-10-6-27-16-11(18(28)26-19(27)29)5-12(20(23,24)25)15(17(16)32-7-10)9-2-3-14(22)13(21)4-9/h2-5,10H,6-8H2,1H3,(H,26,28,29)/t10-/m0/s1.
What are the key properties of (12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione has a molecular weight of 490.86 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione is sourced from PubChem (CID 164541512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).