6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C20H20FN3O — CID 139314838

IUPAC6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCN(C)C4=O)cc1
InChIInChI=1S/C20H20FN3O/c1-22-11-12-3-5-13(6-4-12)19-15-7-8-24(2)20(25)16-9-14(21)10-17(23-19)18(15)16/h3-6,9-10,22-23H,7-8,11H2,1-2H3
InChIKeyZBXVKGHWBNWKAM-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.32
Rot. Bonds3

About 6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 139314838) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID139314838
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCN(C)C4=O)cc1
InChIInChI=1S/C20H20FN3O/c1-22-11-12-3-5-13(6-4-12)19-15-7-8-24(2)20(25)16-9-14(21)10-17(23-19)18(15)16/h3-6,9-10,22-23H,7-8,11H2,1-2H3
InChIKeyZBXVKGHWBNWKAM-UHFFFAOYSA-N
XLogP3.32
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 139314838) is 6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCN(C)C4=O)cc1.
What is the InChIKey of 6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is ZBXVKGHWBNWKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-22-11-12-3-5-13(6-4-12)19-15-7-8-24(2)20(25)16-9-14(21)10-17(23-19)18(15)16/h3-6,9-10,22-23H,7-8,11H2,1-2H3.
What are the key properties of 6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 337.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-10-methyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 139314838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).