(6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene

C21H24FN5O3S — CID 54670531

IUPAC(6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene
SMILESCS(=O)(=O)N1CCCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1
InChIInChI=1S/C21H24FN5O3S/c1-31(28,29)25-8-3-11-30-19-6-5-16(22)12-17(19)18-4-2-9-26(18)20-7-10-27-21(24-20)15(14-25)13-23-27/h5-7,10,12-13,18H,2-4,8-9,11,14H2,1H3/t18-/m1/s1
InChIKeyGKAVPMLZEVZMJI-GOSISDBHSA-N
MW445.52 g/mol
LogP2.75
Rot. Bonds1

About (6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene

(6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene (PubChem CID 54670531) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is (6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene.

Molecular Properties

Compound Name(6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene
PubChem CID54670531
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name(6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene
SMILESCS(=O)(=O)N1CCCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1
InChIInChI=1S/C21H24FN5O3S/c1-31(28,29)25-8-3-11-30-19-6-5-16(22)12-17(19)18-4-2-9-26(18)20-7-10-27-21(24-20)15(14-25)13-23-27/h5-7,10,12-13,18H,2-4,8-9,11,14H2,1H3/t18-/m1/s1
InChIKeyGKAVPMLZEVZMJI-GOSISDBHSA-N
XLogP2.75
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene with MolForge

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Related Compounds

14-Ethylsulfonyl-6-fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene
CID 166626665
(6R)-N-ethyl-9-fluoro-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-17-carboxamide
CID 54670446
(6R)-9-fluoro-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 70169347
(6R)-9-fluoro-16-methanesulfonyl-13-oxa-2,16,20,21,24-pentaazapentacyclo[16.5.2.02,6.07,12.021,25]-pentacosa-1(24),7,9,11,18(25),19,22-heptaene
CID 86691738
(13R)-3-fluoro-14-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
CID 118975188
(9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
CID 130354069
(6R)-9-fluoro-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene
CID 70168482
6-Fluoro-2-methyl-14-methylsulfonyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene
CID 166626885
13-(Chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
CID 166627611
13-Ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
CID 166628827
1-(6-Fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-yl)ethanone
CID 166630307
6-Fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene
CID 166630768

Frequently Asked Questions

What is the IUPAC name of (6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene?
The IUPAC name of (6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene (CID 54670531) is (6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene.
What is the SMILES notation for (6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene?
The canonical SMILES for (6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene is CS(=O)(=O)N1CCCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C1.
What is the InChIKey of (6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene?
The InChIKey is GKAVPMLZEVZMJI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-31(28,29)25-8-3-11-30-19-6-5-16(22)12-17(19)18-4-2-9-26(18)20-7-10-27-21(24-20)15(14-25)13-23-27/h5-7,10,12-13,18H,2-4,8-9,11,14H2,1H3/t18-/m1/s1.
What are the key properties of (6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene?
(6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene has a molecular weight of 445.52 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene is sourced from PubChem (CID 54670531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).