N-ethyl-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-carboxamide

C20H23FN6O2 — CID 166629142

IUPACN-ethyl-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-carboxamide
SMILESCCNC(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C20H23FN6O2/c1-3-22-20(28)26-8-9-29-17-5-4-16(21)10-14(17)12-25(2)18-6-7-27-19(24-18)15(13-26)11-23-27/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,22,28)
InChIKeyYYWSGWMXHLNTIA-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.43
Rot. Bonds1

About N-ethyl-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-carboxamide

N-ethyl-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-carboxamide (PubChem CID 166629142) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is N-ethyl-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-carboxamide.

Molecular Properties

Compound NameN-ethyl-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-carboxamide
PubChem CID166629142
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC NameN-ethyl-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-carboxamide
SMILESCCNC(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C20H23FN6O2/c1-3-22-20(28)26-8-9-29-17-5-4-16(21)10-14(17)12-25(2)18-6-7-27-19(24-18)15(13-26)11-23-27/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,22,28)
InChIKeyYYWSGWMXHLNTIA-UHFFFAOYSA-N
XLogP2.43
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-ethyl-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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-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-carboxamide?
The IUPAC name of N-ethyl-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-carboxamide (CID 166629142) is N-ethyl-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-carboxamide.
What is the SMILES notation for N-ethyl-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-carboxamide?
The canonical SMILES for N-ethyl-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-carboxamide is CCNC(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1.
What is the InChIKey of N-ethyl-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-carboxamide?
The InChIKey is YYWSGWMXHLNTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-3-22-20(28)26-8-9-29-17-5-4-16(21)10-14(17)12-25(2)18-6-7-27-19(24-18)15(13-26)11-23-27/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,22,28).
What are the key properties of N-ethyl-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-carboxamide?
N-ethyl-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-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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-carboxamide is sourced from PubChem (CID 166629142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).