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

C19H18F2N4O2 — CID 118261943

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC11-(3,4-difluoroanilino)-4-(2-hydroxyethyl)-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(CCO)CC2
InChIInChI=1S/C19H18F2N4O2/c1-24-15-6-7-25(8-9-26)19(27)17(15)12-3-5-16(23-18(12)24)22-11-2-4-13(20)14(21)10-11/h2-5,10,26H,6-9H2,1H3,(H,22,23)
InChIKeySYRSHDHPVVOZII-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.59
Rot. Bonds4

About 11-(3,4-difluoroanilino)-4-(2-hydroxyethyl)-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-hydroxyethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118261943) has the molecular formula C19H18F2N4O2 and a molecular weight of 372.38 g/mol. Its IUPAC name is 11-(3,4-difluoroanilino)-4-(2-hydroxyethyl)-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-hydroxyethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118261943
Molecular FormulaC19H18F2N4O2
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name11-(3,4-difluoroanilino)-4-(2-hydroxyethyl)-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(CCO)CC2
InChIInChI=1S/C19H18F2N4O2/c1-24-15-6-7-25(8-9-26)19(27)17(15)12-3-5-16(23-18(12)24)22-11-2-4-13(20)14(21)10-11/h2-5,10,26H,6-9H2,1H3,(H,22,23)
InChIKeySYRSHDHPVVOZII-UHFFFAOYSA-N
XLogP2.59
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-(3,4-difluoroanilino)-4-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118261943) is 11-(3,4-difluoroanilino)-4-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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(CCO)CC2.
What is the InChIKey of 11-(3,4-difluoroanilino)-4-(2-hydroxyethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is SYRSHDHPVVOZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O2/c1-24-15-6-7-25(8-9-26)19(27)17(15)12-3-5-16(23-18(12)24)22-11-2-4-13(20)14(21)10-11/h2-5,10,26H,6-9H2,1H3,(H,22,23).
What are the key properties of 11-(3,4-difluoroanilino)-4-(2-hydroxyethyl)-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-hydroxyethyl)-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 372.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-difluoroanilino)-4-(2-hydroxyethyl)-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 118261943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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