(4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

C20H18FN3O3S — CID 6552157

IUPAC(4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCOCc1cc(C)nc2sc3c(c12)N(C(C)=O)[C@H](c1ccc(F)cc1)NC3=O
InChIInChI=1S/C20H18FN3O3S/c1-10-8-13(9-27-3)15-16-17(28-20(15)22-10)19(26)23-18(24(16)11(2)25)12-4-6-14(21)7-5-12/h4-8,18H,9H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeyVGPKHBIAOZKIEY-GOSISDBHSA-N
MW399.45 g/mol
LogP3.69
Rot. Bonds3

About (4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

(4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (PubChem CID 6552157) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is (4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.

Molecular Properties

Compound Name(4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
PubChem CID6552157
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name(4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCOCc1cc(C)nc2sc3c(c12)N(C(C)=O)[C@H](c1ccc(F)cc1)NC3=O
InChIInChI=1S/C20H18FN3O3S/c1-10-8-13(9-27-3)15-16-17(28-20(15)22-10)19(26)23-18(24(16)11(2)25)12-4-6-14(21)7-5-12/h4-8,18H,9H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeyVGPKHBIAOZKIEY-GOSISDBHSA-N
XLogP3.69
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The IUPAC name of (4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (CID 6552157) is (4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.
What is the SMILES notation for (4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The canonical SMILES for (4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is COCc1cc(C)nc2sc3c(c12)N(C(C)=O)[C@H](c1ccc(F)cc1)NC3=O.
What is the InChIKey of (4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The InChIKey is VGPKHBIAOZKIEY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-10-8-13(9-27-3)15-16-17(28-20(15)22-10)19(26)23-18(24(16)11(2)25)12-4-6-14(21)7-5-12/h4-8,18H,9H2,1-3H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
(4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one has a molecular weight of 399.45 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is sourced from PubChem (CID 6552157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).