11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

C19H19FN4O2 — CID 118262577

IUPAC11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCn1c2c(c3ccc(Nc4cccc(OCCF)c4)nc31)C(=O)NCC2
InChIInChI=1S/C19H19FN4O2/c1-24-15-7-9-21-19(25)17(15)14-5-6-16(23-18(14)24)22-12-3-2-4-13(11-12)26-10-8-20/h2-6,11H,7-10H2,1H3,(H,21,25)(H,22,23)
InChIKeyKIDQPPUUZNHYDE-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.95
Rot. Bonds5

About 11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118262577) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.

Molecular Properties

Compound Name11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118262577
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCn1c2c(c3ccc(Nc4cccc(OCCF)c4)nc31)C(=O)NCC2
InChIInChI=1S/C19H19FN4O2/c1-24-15-7-9-21-19(25)17(15)14-5-6-16(23-18(14)24)22-12-3-2-4-13(11-12)26-10-8-20/h2-6,11H,7-10H2,1H3,(H,21,25)(H,22,23)
InChIKeyKIDQPPUUZNHYDE-UHFFFAOYSA-N
XLogP2.95
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The IUPAC name of 11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118262577) is 11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.
What is the SMILES notation for 11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The canonical SMILES for 11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is Cn1c2c(c3ccc(Nc4cccc(OCCF)c4)nc31)C(=O)NCC2.
What is the InChIKey of 11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is KIDQPPUUZNHYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-24-15-7-9-21-19(25)17(15)14-5-6-16(23-18(14)24)22-12-3-2-4-13(11-12)26-10-8-20/h2-6,11H,7-10H2,1H3,(H,21,25)(H,22,23).
What are the key properties of 11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 354.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(2-fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 118262577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).