11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one

C18H14F2N4O2 — CID 118262772

IUPAC11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one
SMILESCn1c2cc[nH]c(=O)c2c2ccc(Nc3cccc(OC(F)F)c3)nc21
InChIInChI=1S/C18H14F2N4O2/c1-24-13-7-8-21-17(25)15(13)12-5-6-14(23-16(12)24)22-10-3-2-4-11(9-10)26-18(19)20/h2-9,18H,1H3,(H,21,25)(H,22,23)
InChIKeyZNTXYYMSBAUURX-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.76
Rot. Bonds4

About 11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one

11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one (PubChem CID 118262772) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is 11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one.

Molecular Properties

Compound Name11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one
PubChem CID118262772
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one
SMILESCn1c2cc[nH]c(=O)c2c2ccc(Nc3cccc(OC(F)F)c3)nc21
InChIInChI=1S/C18H14F2N4O2/c1-24-13-7-8-21-17(25)15(13)12-5-6-14(23-16(12)24)22-10-3-2-4-11(9-10)26-18(19)20/h2-9,18H,1H3,(H,21,25)(H,22,23)
InChIKeyZNTXYYMSBAUURX-UHFFFAOYSA-N
XLogP3.76
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?
The IUPAC name of 11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one (CID 118262772) is 11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one.
What is the SMILES notation for 11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?
The canonical SMILES for 11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one is Cn1c2cc[nH]c(=O)c2c2ccc(Nc3cccc(OC(F)F)c3)nc21.
What is the InChIKey of 11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?
The InChIKey is ZNTXYYMSBAUURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-24-13-7-8-21-17(25)15(13)12-5-6-14(23-16(12)24)22-10-3-2-4-11(9-10)26-18(19)20/h2-9,18H,1H3,(H,21,25)(H,22,23).
What are the key properties of 11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?
11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one has a molecular weight of 356.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(difluoromethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one is sourced from PubChem (CID 118262772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).