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

C20H22FN5O — CID 118262307

IUPAC11-[3-(2-fluoroethylamino)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCN1CCc2c(c3ccc(Nc4cccc(NCCF)c4)nc3n2C)C1=O
InChIInChI=1S/C20H22FN5O/c1-25-11-8-16-18(20(25)27)15-6-7-17(24-19(15)26(16)2)23-14-5-3-4-13(12-14)22-10-9-21/h3-7,12,22H,8-11H2,1-2H3,(H,23,24)
InChIKeyUVIQVEROLMECNC-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.33
Rot. Bonds5

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

11-[3-(2-fluoroethylamino)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118262307) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 11-[3-(2-fluoroethylamino)anilino]-4,8-dimethyl-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-fluoroethylamino)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118262307
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name11-[3-(2-fluoroethylamino)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCN1CCc2c(c3ccc(Nc4cccc(NCCF)c4)nc3n2C)C1=O
InChIInChI=1S/C20H22FN5O/c1-25-11-8-16-18(20(25)27)15-6-7-17(24-19(15)26(16)2)23-14-5-3-4-13(12-14)22-10-9-21/h3-7,12,22H,8-11H2,1-2H3,(H,23,24)
InChIKeyUVIQVEROLMECNC-UHFFFAOYSA-N
XLogP3.33
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-[3-(2-fluoroethylamino)anilino]-4,8-dimethyl-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-fluoroethylamino)anilino]-4,8-dimethyl-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-fluoroethylamino)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118262307) is 11-[3-(2-fluoroethylamino)anilino]-4,8-dimethyl-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-fluoroethylamino)anilino]-4,8-dimethyl-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-fluoroethylamino)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is CN1CCc2c(c3ccc(Nc4cccc(NCCF)c4)nc3n2C)C1=O.
What is the InChIKey of 11-[3-(2-fluoroethylamino)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is UVIQVEROLMECNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-25-11-8-16-18(20(25)27)15-6-7-17(24-19(15)26(16)2)23-14-5-3-4-13(12-14)22-10-9-21/h3-7,12,22H,8-11H2,1-2H3,(H,23,24).
What are the key properties of 11-[3-(2-fluoroethylamino)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
11-[3-(2-fluoroethylamino)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 367.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(2-fluoroethylamino)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 118262307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).