1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C20H20FN5O3S — CID 163210562

IUPAC1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C20H20FN5O3S/c1-12(27)20-24-16-10-23-19-14(6-8-22-19)18(16)26(20)13-7-9-25(11-13)30(28,29)17-5-3-2-4-15(17)21/h2-6,8,10,12-13,27H,7,9,11H2,1H3,(H,22,23)
InChIKeyIXUNMBDDHJDVIC-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.74
Rot. Bonds4

About 1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 163210562) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID163210562
Molecular FormulaC20H20FN5O3S
Molecular Weight429.48 g/mol
Exact Mass429.13
IUPAC Name1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C20H20FN5O3S/c1-12(27)20-24-16-10-23-19-14(6-8-22-19)18(16)26(20)13-7-9-25(11-13)30(28,29)17-5-3-2-4-15(17)21/h2-6,8,10,12-13,27H,7,9,11H2,1H3,(H,22,23)
InChIKeyIXUNMBDDHJDVIC-UHFFFAOYSA-N
XLogP2.74
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of 1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 163210562) is 1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for 1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for 1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(S(=O)(=O)c2ccccc2F)C1.
What is the InChIKey of 1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is IXUNMBDDHJDVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c1-12(27)20-24-16-10-23-19-14(6-8-22-19)18(16)26(20)13-7-9-25(11-13)30(28,29)17-5-3-2-4-15(17)21/h2-6,8,10,12-13,27H,7,9,11H2,1H3,(H,22,23).
What are the key properties of 1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 429.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 163210562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).