3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

C27H20FN3O — CID 121240207

IUPAC3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESO=C1CC(c2ccc3ncccc3c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1
InChIInChI=1S/C27H20FN3O/c28-20-6-1-4-17(12-20)15-31-16-22-21(18-9-10-23-19(13-18)5-3-11-29-23)14-26(32)30-24-7-2-8-25(31)27(22)24/h1-13,16,21H,14-15H2,(H,30,32)
InChIKeyLXKNWTLTHFVBHB-UHFFFAOYSA-N
MW421.48 g/mol
LogP5.85
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (PubChem CID 121240207) has the molecular formula C27H20FN3O and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
PubChem CID121240207
Molecular FormulaC27H20FN3O
Molecular Weight421.48 g/mol
Exact Mass421.16
IUPAC Name3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESO=C1CC(c2ccc3ncccc3c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1
InChIInChI=1S/C27H20FN3O/c28-20-6-1-4-17(12-20)15-31-16-22-21(18-9-10-23-19(13-18)5-3-11-29-23)14-26(32)30-24-7-2-8-25(31)27(22)24/h1-13,16,21H,14-15H2,(H,30,32)
InChIKeyLXKNWTLTHFVBHB-UHFFFAOYSA-N
XLogP5.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (CID 121240207) is 3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is O=C1CC(c2ccc3ncccc3c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The InChIKey is LXKNWTLTHFVBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O/c28-20-6-1-4-17(12-20)15-31-16-22-21(18-9-10-23-19(13-18)5-3-11-29-23)14-26(32)30-24-7-2-8-25(31)27(22)24/h1-13,16,21H,14-15H2,(H,30,32).
What are the key properties of 3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one has a molecular weight of 421.48 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is sourced from PubChem (CID 121240207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).