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

C18H20FN5O3S — CID 166629553

IUPAC6-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
SMILESCN1Cc2cc(F)ccc2OCCN(S(C)(=O)=O)Cc2cnn3ccc1nc23
InChIInChI=1S/C18H20FN5O3S/c1-22-11-13-9-15(19)3-4-16(13)27-8-7-23(28(2,25)26)12-14-10-20-24-6-5-17(22)21-18(14)24/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyRCROIYWDZPAAGV-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.66
Rot. Bonds1

About 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

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 (PubChem CID 166629553) has the molecular formula C18H20FN5O3S and a molecular weight of 405.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID166629553
Molecular FormulaC18H20FN5O3S
Molecular Weight405.46 g/mol
Exact Mass405.13
IUPAC Name6-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
SMILESCN1Cc2cc(F)ccc2OCCN(S(C)(=O)=O)Cc2cnn3ccc1nc23
InChIInChI=1S/C18H20FN5O3S/c1-22-11-13-9-15(19)3-4-16(13)27-8-7-23(28(2,25)26)12-14-10-20-24-6-5-17(22)21-18(14)24/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyRCROIYWDZPAAGV-UHFFFAOYSA-N
XLogP1.66
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1Cc2cc(F)ccc2OCCN(S(C)(=O)=O)Cc2cnn3ccc1nc23.
What is the InChIKey of 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?
The InChIKey is RCROIYWDZPAAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3S/c1-22-11-13-9-15(19)3-4-16(13)27-8-7-23(28(2,25)26)12-14-10-20-24-6-5-17(22)21-18(14)24/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 405.46 g/mol, XLogP of 1.66, 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-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 166629553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).