17-fluoro-6,21-dimethyl-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

C20H18FN3O — CID 86344971

IUPAC17-fluoro-6,21-dimethyl-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
SMILESCc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12
InChIInChI=1S/C20H18FN3O/c1-12-3-5-16-13(9-12)10-18-19-22(2)17-6-4-14(21)11-15(17)20(25)24(19)8-7-23(16)18/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyCJBVZDZOBJMDSD-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.69
Rot. Bonds

About 17-fluoro-6,21-dimethyl-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-6,21-dimethyl-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 86344971) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 17-fluoro-6,21-dimethyl-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-6,21-dimethyl-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 CID86344971
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name17-fluoro-6,21-dimethyl-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
SMILESCc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12
InChIInChI=1S/C20H18FN3O/c1-12-3-5-16-13(9-12)10-18-19-22(2)17-6-4-14(21)11-15(17)20(25)24(19)8-7-23(16)18/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyCJBVZDZOBJMDSD-UHFFFAOYSA-N
XLogP3.69
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-fluoro-6,21-dimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Evodiamine
CID 442088
Isoevodiamine
CID 151289
Luotonin A
CID 10334120
R-(-)-evodiamine
CID 6971167
Tarazepide
CID 10343641
Rosettacin
CID 24813913
2-[4-[(Dimethylamino)methyl]phenyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
CID 9797108
7-Iodo-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
CID 56967318
19,21-Dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 56967933
17-Fluoro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56967986
17-Amino-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56968045
(R)-2,6-dimethyl-5-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)nicotinamide
CID 25156752

Frequently Asked Questions

What is the IUPAC name of 17-fluoro-6,21-dimethyl-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-6,21-dimethyl-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 86344971) is 17-fluoro-6,21-dimethyl-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-6,21-dimethyl-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-6,21-dimethyl-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 Cc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12.
What is the InChIKey of 17-fluoro-6,21-dimethyl-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 CJBVZDZOBJMDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-12-3-5-16-13(9-12)10-18-19-22(2)17-6-4-14(21)11-15(17)20(25)24(19)8-7-23(16)18/h3-6,9-11,19H,7-8H2,1-2H3.
What are the key properties of 17-fluoro-6,21-dimethyl-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-6,21-dimethyl-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 335.38 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-fluoro-6,21-dimethyl-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 86344971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).