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

C19H22FN5O3S — CID 166634393

IUPAC13-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
SMILESCCS(=O)(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C19H22FN5O3S/c1-3-29(26,27)24-8-9-28-17-5-4-16(20)10-14(17)12-23(2)18-6-7-25-19(22-18)15(13-24)11-21-25/h4-7,10-11H,3,8-9,12-13H2,1-2H3
InChIKeyJMJNHMVQWSMBRO-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.05
Rot. Bonds2

About 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

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 (PubChem CID 166634393) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID166634393
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name13-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
SMILESCCS(=O)(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C19H22FN5O3S/c1-3-29(26,27)24-8-9-28-17-5-4-16(20)10-14(17)12-23(2)18-6-7-25-19(22-18)15(13-24)11-21-25/h4-7,10-11H,3,8-9,12-13H2,1-2H3
InChIKeyJMJNHMVQWSMBRO-UHFFFAOYSA-N
XLogP2.05
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1.
What is the InChIKey of 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?
The InChIKey is JMJNHMVQWSMBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-3-29(26,27)24-8-9-28-17-5-4-16(20)10-14(17)12-23(2)18-6-7-25-19(22-18)15(13-24)11-21-25/h4-7,10-11H,3,8-9,12-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 419.48 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166634393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).