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

C19H17F3N4O — CID 118261126

IUPAC11-(3,4-difluoroanilino)-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCn1c2c(c3ccc(Nc4ccc(F)c(F)c4)nc31)C(=O)N(CCF)CC2
InChIInChI=1S/C19H17F3N4O/c1-25-15-6-8-26(9-7-20)19(27)17(15)12-3-5-16(24-18(12)25)23-11-2-4-13(21)14(22)10-11/h2-5,10H,6-9H2,1H3,(H,23,24)
InChIKeyNJOQAUCHQWCONM-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.56
Rot. Bonds4

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

11-(3,4-difluoroanilino)-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118261126) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 11-(3,4-difluoroanilino)-4-(2-fluoroethyl)-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-(3,4-difluoroanilino)-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118261126
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name11-(3,4-difluoroanilino)-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCn1c2c(c3ccc(Nc4ccc(F)c(F)c4)nc31)C(=O)N(CCF)CC2
InChIInChI=1S/C19H17F3N4O/c1-25-15-6-8-26(9-7-20)19(27)17(15)12-3-5-16(24-18(12)25)23-11-2-4-13(21)14(22)10-11/h2-5,10H,6-9H2,1H3,(H,23,24)
InChIKeyNJOQAUCHQWCONM-UHFFFAOYSA-N
XLogP3.56
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(3,4-difluoroanilino)-4-(2-fluoroethyl)-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-(3,4-difluoroanilino)-4-(2-fluoroethyl)-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-(3,4-difluoroanilino)-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118261126) is 11-(3,4-difluoroanilino)-4-(2-fluoroethyl)-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-(3,4-difluoroanilino)-4-(2-fluoroethyl)-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-(3,4-difluoroanilino)-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is Cn1c2c(c3ccc(Nc4ccc(F)c(F)c4)nc31)C(=O)N(CCF)CC2.
What is the InChIKey of 11-(3,4-difluoroanilino)-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is NJOQAUCHQWCONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c1-25-15-6-8-26(9-7-20)19(27)17(15)12-3-5-16(24-18(12)25)23-11-2-4-13(21)14(22)10-11/h2-5,10H,6-9H2,1H3,(H,23,24).
What are the key properties of 11-(3,4-difluoroanilino)-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
11-(3,4-difluoroanilino)-4-(2-fluoroethyl)-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 374.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-difluoroanilino)-4-(2-fluoroethyl)-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 118261126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).