(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

C19H22FN5O3S — CID 166630937

IUPAC(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
SMILESC[C@H]1CN(S(C)(=O)=O)Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O1
InChIInChI=1S/C19H22FN5O3S/c1-13-10-24(29(3,26)27)12-15-9-21-25-7-6-18(22-19(15)25)23(2)11-14-8-16(20)4-5-17(14)28-13/h4-9,13H,10-12H2,1-3H3/t13-/m0/s1
InChIKeyZEWSIKDJRLANOC-ZDUSSCGKSA-N
MW419.48 g/mol
LogP2.05
Rot. Bonds1

About (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

(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 (PubChem CID 166630937) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166630937
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name(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
SMILESC[C@H]1CN(S(C)(=O)=O)Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O1
InChIInChI=1S/C19H22FN5O3S/c1-13-10-24(29(3,26)27)12-15-9-21-25-7-6-18(22-19(15)25)23(2)11-14-8-16(20)4-5-17(14)28-13/h4-9,13H,10-12H2,1-3H3/t13-/m0/s1
InChIKeyZEWSIKDJRLANOC-ZDUSSCGKSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CN(S(C)(=O)=O)Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O1.
What is the InChIKey of (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?
The InChIKey is ZEWSIKDJRLANOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-13-10-24(29(3,26)27)12-15-9-21-25-7-6-18(22-19(15)25)23(2)11-14-8-16(20)4-5-17(14)28-13/h4-9,13H,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 166630937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).