5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile

C23H16FN5O4S — CID 23599102

IUPAC5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4S(=O)(=O)c4ccccc4F)N3C2=O)c2cccnc12
InChIInChI=1S/C23H16FN5O4S/c24-16-5-1-2-6-19(16)34(32,33)27-12-14-10-18(27)21-22(30)29(23(31)28(14)21)17-8-7-13(11-25)20-15(17)4-3-9-26-20/h1-9,14,18,21H,10,12H2/t14-,18-,21-/m0/s1
InChIKeyFBJXQPDFMHTODT-XQAUZQBESA-N
MW477.48 g/mol
LogP2.23
Rot. Bonds3

About 5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile

5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile (PubChem CID 23599102) has the molecular formula C23H16FN5O4S and a molecular weight of 477.48 g/mol. Its IUPAC name is 5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
PubChem CID23599102
Molecular FormulaC23H16FN5O4S
Molecular Weight477.48 g/mol
Exact Mass477.09
IUPAC Name5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4S(=O)(=O)c4ccccc4F)N3C2=O)c2cccnc12
InChIInChI=1S/C23H16FN5O4S/c24-16-5-1-2-6-19(16)34(32,33)27-12-14-10-18(27)21-22(30)29(23(31)28(14)21)17-8-7-13(11-25)20-15(17)4-3-9-26-20/h1-9,14,18,21H,10,12H2/t14-,18-,21-/m0/s1
InChIKeyFBJXQPDFMHTODT-XQAUZQBESA-N
XLogP2.23
TPSA114.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

(1S,6S,7S)-4-(8-cyanoquinolin-5-yl)-N,N-dimethyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-sulfonamide
CID 23599112
5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91259213
5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
CID 89226639
5-[(10S)-10-methyl-3,5-dioxo-8-propan-2-ylsulfonyl-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
CID 147262875
(1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 58595442
5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
CID 23599302
(1R,6S,7R)-8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68891671
4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
CID 22244351
4-(4-cyanonaphthalen-1-yl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 22244313
4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
CID 70022696
(1S,6R,7S)-4-(4-cyanonaphthalen-1-yl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 69310267
5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91217275

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile (CID 23599102) is 5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile is N#Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4S(=O)(=O)c4ccccc4F)N3C2=O)c2cccnc12.
What is the InChIKey of 5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?
The InChIKey is FBJXQPDFMHTODT-XQAUZQBESA-N. The full InChI is InChI=1S/C23H16FN5O4S/c24-16-5-1-2-6-19(16)34(32,33)27-12-14-10-18(27)21-22(30)29(23(31)28(14)21)17-8-7-13(11-25)20-15(17)4-3-9-26-20/h1-9,14,18,21H,10,12H2/t14-,18-,21-/m0/s1.
What are the key properties of 5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?
5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile has a molecular weight of 477.48 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,6S,7S)-8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 23599102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).