N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C20H21FN4O6S — CID 66594349

IUPACN-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCS(=O)(=O)N1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC21
InChIInChI=1S/C20H21FN4O6S/c1-32(30,31)25-8-2-7-24-15(25)11-23-10-14(17(26)18(27)16(23)20(24)29)19(28)22-9-12-3-5-13(21)6-4-12/h3-6,10,15,27H,2,7-9,11H2,1H3,(H,22,28)
InChIKeyXLHOQIXGJBPVNC-UHFFFAOYSA-N
MW464.48 g/mol
LogP0.07
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 66594349) has the molecular formula C20H21FN4O6S and a molecular weight of 464.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID66594349
Molecular FormulaC20H21FN4O6S
Molecular Weight464.48 g/mol
Exact Mass464.12
IUPAC NameN-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCS(=O)(=O)N1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC21
InChIInChI=1S/C20H21FN4O6S/c1-32(30,31)25-8-2-7-24-15(25)11-23-10-14(17(26)18(27)16(23)20(24)29)19(28)22-9-12-3-5-13(21)6-4-12/h3-6,10,15,27H,2,7-9,11H2,1H3,(H,22,28)
InChIKeyXLHOQIXGJBPVNC-UHFFFAOYSA-N
XLogP0.07
TPSA129.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 66594349) is N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is CS(=O)(=O)N1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is XLHOQIXGJBPVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O6S/c1-32(30,31)25-8-2-7-24-15(25)11-23-10-14(17(26)18(27)16(23)20(24)29)19(28)22-9-12-3-5-13(21)6-4-12/h3-6,10,15,27H,2,7-9,11H2,1H3,(H,22,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 464.48 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 66594349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).