(1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one

C20H22FN5O2 — CID 167024440

IUPAC(1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one
SMILESC=C/C1=N/[C@H](C)c2cc(F)cc3c2O[C@](C)(CNC(=O)c2cnn(C)c2N1)C3
InChIInChI=1S/C20H22FN5O2/c1-5-16-24-11(2)14-7-13(21)6-12-8-20(3,28-17(12)14)10-22-19(27)15-9-23-26(4)18(15)25-16/h5-7,9,11H,1,8,10H2,2-4H3,(H,22,27)(H,24,25)/t11-,20+/m1/s1
InChIKeyIATNAUHQGSBLLP-GIPWTMENSA-N
MW383.43 g/mol
LogP2.75
Rot. Bonds1

About (1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one

(1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one (PubChem CID 167024440) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is (1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one.

Molecular Properties

Compound Name(1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one
PubChem CID167024440
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name(1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one
SMILESC=C/C1=N/[C@H](C)c2cc(F)cc3c2O[C@](C)(CNC(=O)c2cnn(C)c2N1)C3
InChIInChI=1S/C20H22FN5O2/c1-5-16-24-11(2)14-7-13(21)6-12-8-20(3,28-17(12)14)10-22-19(27)15-9-23-26(4)18(15)25-16/h5-7,9,11H,1,8,10H2,2-4H3,(H,22,27)(H,24,25)/t11-,20+/m1/s1
InChIKeyIATNAUHQGSBLLP-GIPWTMENSA-N
XLogP2.75
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one?
The IUPAC name of (1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one (CID 167024440) is (1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one.
What is the SMILES notation for (1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one?
The canonical SMILES for (1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one is C=C/C1=N/[C@H](C)c2cc(F)cc3c2O[C@](C)(CNC(=O)c2cnn(C)c2N1)C3.
What is the InChIKey of (1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one?
The InChIKey is IATNAUHQGSBLLP-GIPWTMENSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-5-16-24-11(2)14-7-13(21)6-12-8-20(3,28-17(12)14)10-22-19(27)15-9-23-26(4)18(15)25-16/h5-7,9,11H,1,8,10H2,2-4H3,(H,22,27)(H,24,25)/t11-,20+/m1/s1.
What are the key properties of (1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one?
(1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one has a molecular weight of 383.43 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one is sourced from PubChem (CID 167024440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).