17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one

C20H18FN3O2 — CID 86344605

IUPAC17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one
SMILESCOc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12
InChIInChI=1S/C20H18FN3O2/c1-22-17-5-3-13(21)11-15(17)20(25)24-8-7-23-16-6-4-14(26-2)9-12(16)10-18(23)19(22)24/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyRJCATDRZHHIVMG-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.39
Rot. Bonds1

About 17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one

17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one (PubChem CID 86344605) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one
PubChem CID86344605
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one
SMILESCOc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12
InChIInChI=1S/C20H18FN3O2/c1-22-17-5-3-13(21)11-15(17)20(25)24-8-7-23-16-6-4-14(26-2)9-12(16)10-18(23)19(22)24/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyRJCATDRZHHIVMG-UHFFFAOYSA-N
XLogP3.39
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one?
The IUPAC name of 17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one (CID 86344605) is 17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one.
What is the SMILES notation for 17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one?
The canonical SMILES for 17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one is COc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12.
What is the InChIKey of 17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one?
The InChIKey is RJCATDRZHHIVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-22-17-5-3-13(21)11-15(17)20(25)24-8-7-23-16-6-4-14(26-2)9-12(16)10-18(23)19(22)24/h3-6,9-11,19H,7-8H2,1-2H3.
What are the key properties of 17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one?
17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one has a molecular weight of 351.38 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 86344605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).