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

C19H22FN5O3S — CID 166626885

IUPAC6-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
SMILESCN1Cc2cc(F)ccc2OCCCN(S(C)(=O)=O)Cc2cnn3ccc1nc23
InChIInChI=1S/C19H22FN5O3S/c1-23-12-14-10-16(20)4-5-17(14)28-9-3-7-24(29(2,26)27)13-15-11-21-25-8-6-18(23)22-19(15)25/h4-6,8,10-11H,3,7,9,12-13H2,1-2H3
InChIKeyRRSXKGDSYOVSKI-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.05
Rot. Bonds1

About 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

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 (PubChem CID 166626885) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID166626885
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name6-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
SMILESCN1Cc2cc(F)ccc2OCCCN(S(C)(=O)=O)Cc2cnn3ccc1nc23
InChIInChI=1S/C19H22FN5O3S/c1-23-12-14-10-16(20)4-5-17(14)28-9-3-7-24(29(2,26)27)13-15-11-21-25-8-6-18(23)22-19(15)25/h4-6,8,10-11H,3,7,9,12-13H2,1-2H3
InChIKeyRRSXKGDSYOVSKI-UHFFFAOYSA-N
XLogP2.05
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

US10246466, Example 75
CID 124166799
Trk-IN-12
CID 163196402
(11S)-13-ethylsulfonyl-6-fluoro-2,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166626151
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
6-Fluoro-2-methyl-13-methylsulfonyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166629553
(11S)-6-fluoro-2,11-dimethyl-13-methylsulfonyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166630937
13-Ethylsulfonyl-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166634393
(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-17-methanesulfonyl-13-oxa-2,17,21,22,25-pentaazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7,9,11,19 (26),20,23-heptaene
CID 54670531
(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
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
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 166628079

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1Cc2cc(F)ccc2OCCCN(S(C)(=O)=O)Cc2cnn3ccc1nc23.
What is the InChIKey of 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?
The InChIKey is RRSXKGDSYOVSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-23-12-14-10-16(20)4-5-17(14)28-9-3-7-24(29(2,26)27)13-15-11-21-25-8-6-18(23)22-19(15)25/h4-6,8,10-11H,3,7,9,12-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 419.48 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166626885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).