(1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C28H42FN3O4S — CID 163335046

IUPAC(1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(S(=O)(=O)Cc4ccc(F)cc4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C28H42FN3O4S/c1-19(2)25-12-7-20(3)13-28(34)32-16-22-14-23(26(32)5-4-6-27(33)30-25)17-31(15-22)37(35,36)18-21-8-10-24(29)11-9-21/h8-11,19-20,22-23,25-26H,4-7,12-18H2,1-3H3,(H,30,33)/t20-,22+,23+,25+,26+/m1/s1
InChIKeyRFVHQHBUEINVNA-GDWSFLSUSA-N
MW535.73 g/mol
LogP3.94
Rot. Bonds4

About (1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

(1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 163335046) has the molecular formula C28H42FN3O4S and a molecular weight of 535.73 g/mol. Its IUPAC name is (1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

Compound Name(1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
PubChem CID163335046
Molecular FormulaC28H42FN3O4S
Molecular Weight535.73 g/mol
Exact Mass535.29
IUPAC Name(1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(S(=O)(=O)Cc4ccc(F)cc4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C28H42FN3O4S/c1-19(2)25-12-7-20(3)13-28(34)32-16-22-14-23(26(32)5-4-6-27(33)30-25)17-31(15-22)37(35,36)18-21-8-10-24(29)11-9-21/h8-11,19-20,22-23,25-26H,4-7,12-18H2,1-3H3,(H,30,33)/t20-,22+,23+,25+,26+/m1/s1
InChIKeyRFVHQHBUEINVNA-GDWSFLSUSA-N
XLogP3.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione with MolForge

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Related Compounds

(1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335165
(1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154817067
(1S,2S,8S,11R,16R)-18-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163334907
(1R,2S,8S,11R,16S)-11-methyl-18-(3-methylbutanoyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154822718
(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 155493297
(1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335052
(1S,2S,8S,11R,16S)-11-methyl-18-[(2R)-oxolane-2-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335111
(1R,2S,8S,11R,16S)-18-(6-aminopyridine-3-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154818694
2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 155972048
(1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154822485
(1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154924184
(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(quinoxaline-2-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154823023

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The IUPAC name of (1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 163335046) is (1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.
What is the SMILES notation for (1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The canonical SMILES for (1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(S(=O)(=O)Cc4ccc(F)cc4)C3)[C@@H]2CCCC(=O)N1.
What is the InChIKey of (1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The InChIKey is RFVHQHBUEINVNA-GDWSFLSUSA-N. The full InChI is InChI=1S/C28H42FN3O4S/c1-19(2)25-12-7-20(3)13-28(34)32-16-22-14-23(26(32)5-4-6-27(33)30-25)17-31(15-22)37(35,36)18-21-8-10-24(29)11-9-21/h8-11,19-20,22-23,25-26H,4-7,12-18H2,1-3H3,(H,30,33)/t20-,22+,23+,25+,26+/m1/s1.
What are the key properties of (1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
(1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 535.73 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 163335046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).