(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

C20H24FN5O3S — CID 166626151

IUPAC(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
SMILESCCS(=O)(=O)N1Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O[C@@H](C)C1
InChIInChI=1S/C20H24FN5O3S/c1-4-30(27,28)25-11-14(2)29-18-6-5-17(21)9-15(18)12-24(3)19-7-8-26-20(23-19)16(13-25)10-22-26/h5-10,14H,4,11-13H2,1-3H3/t14-/m0/s1
InChIKeyMZOGWBUUKHNQHD-AWEZNQCLSA-N
MW433.51 g/mol
LogP2.44
Rot. Bonds2

About (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

(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 (PubChem CID 166626151) has the molecular formula C20H24FN5O3S and a molecular weight of 433.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166626151
Molecular FormulaC20H24FN5O3S
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name(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
SMILESCCS(=O)(=O)N1Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O[C@@H](C)C1
InChIInChI=1S/C20H24FN5O3S/c1-4-30(27,28)25-11-14(2)29-18-6-5-17(21)9-15(18)12-24(3)19-7-8-26-20(23-19)16(13-25)10-22-26/h5-10,14H,4,11-13H2,1-3H3/t14-/m0/s1
InChIKeyMZOGWBUUKHNQHD-AWEZNQCLSA-N
XLogP2.44
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCS(=O)(=O)N1Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O[C@@H](C)C1.
What is the InChIKey of (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?
The InChIKey is MZOGWBUUKHNQHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24FN5O3S/c1-4-30(27,28)25-11-14(2)29-18-6-5-17(21)9-15(18)12-24(3)19-7-8-26-20(23-19)16(13-25)10-22-26/h5-10,14H,4,11-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.51 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166626151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).