1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine

C20H20FN3 — CID 135196122

IUPAC1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine
SMILESC=C1NCCc2c(-c3ccc(CNC)cc3)[nH]c3cc(F)cc1c23
InChIInChI=1S/C20H20FN3/c1-12-17-9-15(21)10-18-19(17)16(7-8-23-12)20(24-18)14-5-3-13(4-6-14)11-22-2/h3-6,9-10,22-24H,1,7-8,11H2,2H3
InChIKeyIOGWIQWDEVXJES-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.81
Rot. Bonds3

About 1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine

1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine (PubChem CID 135196122) has the molecular formula C20H20FN3 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine
PubChem CID135196122
Molecular FormulaC20H20FN3
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Name1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine
SMILESC=C1NCCc2c(-c3ccc(CNC)cc3)[nH]c3cc(F)cc1c23
InChIInChI=1S/C20H20FN3/c1-12-17-9-15(21)10-18-19(17)16(7-8-23-12)20(24-18)14-5-3-13(4-6-14)11-22-2/h3-6,9-10,22-24H,1,7-8,11H2,2H3
InChIKeyIOGWIQWDEVXJES-UHFFFAOYSA-N
XLogP3.81
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine (CID 135196122) is 1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine is C=C1NCCc2c(-c3ccc(CNC)cc3)[nH]c3cc(F)cc1c23.
What is the InChIKey of 1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine?
The InChIKey is IOGWIQWDEVXJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3/c1-12-17-9-15(21)10-18-19(17)16(7-8-23-12)20(24-18)14-5-3-13(4-6-14)11-22-2/h3-6,9-10,22-24H,1,7-8,11H2,2H3.
What are the key properties of 1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine?
1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine has a molecular weight of 321.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-9-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 135196122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).