(6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene

C20H22FN5O3S — CID 86691738

IUPAC(6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene
SMILESCS(=O)(=O)N1CCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1
InChIInChI=1S/C20H22FN5O3S/c1-30(27,28)24-9-10-29-18-5-4-15(21)11-16(18)17-3-2-7-25(17)19-6-8-26-20(23-19)14(13-24)12-22-26/h4-6,8,11-12,17H,2-3,7,9-10,13H2,1H3/t17-/m1/s1
InChIKeyRUEGWTWYCFYYGV-QGZVFWFLSA-N
MW431.49 g/mol
LogP2.36
Rot. Bonds1

About (6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene

(6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene (PubChem CID 86691738) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is (6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene.

Molecular Properties

Compound Name(6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene
PubChem CID86691738
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name(6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene
SMILESCS(=O)(=O)N1CCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1
InChIInChI=1S/C20H22FN5O3S/c1-30(27,28)24-9-10-29-18-5-4-15(21)11-16(18)17-3-2-7-25(17)19-6-8-26-20(23-19)14(13-24)12-22-26/h4-6,8,11-12,17H,2-3,7,9-10,13H2,1H3/t17-/m1/s1
InChIKeyRUEGWTWYCFYYGV-QGZVFWFLSA-N
XLogP2.36
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene?
The IUPAC name of (6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene (CID 86691738) is (6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene.
What is the SMILES notation for (6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene?
The canonical SMILES for (6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene is CS(=O)(=O)N1CCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1.
What is the InChIKey of (6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene?
The InChIKey is RUEGWTWYCFYYGV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-30(27,28)24-9-10-29-18-5-4-15(21)11-16(18)17-3-2-7-25(17)19-6-8-26-20(23-19)14(13-24)12-22-26/h4-6,8,11-12,17H,2-3,7,9-10,13H2,1H3/t17-/m1/s1.
What are the key properties of (6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene?
(6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene has a molecular weight of 431.49 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-16-methylsulfonyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene is sourced from PubChem (CID 86691738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).