12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one

C31H26FN5O2 — CID 123810788

IUPAC12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one
SMILESCCC1CC=c2c(n(-c3cccc(-c4ccc(F)cc4)c3)c(=O)c3cn[nH]c23)=N/C1=N/c1ccc(OC)cc1
InChIInChI=1S/C31H26FN5O2/c1-3-19-9-16-26-28-27(18-33-36-28)31(38)37(24-6-4-5-21(17-24)20-7-10-22(32)11-8-20)30(26)35-29(19)34-23-12-14-25(39-2)15-13-23/h4-8,10-19H,3,9H2,1-2H3,(H,33,36)/b34-29+
InChIKeySLTVRRRAKMGZLE-RIHQVDFKSA-N
MW519.58 g/mol
LogP5.09
Rot. Bonds5

About 12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one

12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one (PubChem CID 123810788) has the molecular formula C31H26FN5O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is 12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one.

Molecular Properties

Compound Name12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one
PubChem CID123810788
Molecular FormulaC31H26FN5O2
Molecular Weight519.58 g/mol
Exact Mass519.21
IUPAC Name12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one
SMILESCCC1CC=c2c(n(-c3cccc(-c4ccc(F)cc4)c3)c(=O)c3cn[nH]c23)=N/C1=N/c1ccc(OC)cc1
InChIInChI=1S/C31H26FN5O2/c1-3-19-9-16-26-28-27(18-33-36-28)31(38)37(24-6-4-5-21(17-24)20-7-10-22(32)11-8-20)30(26)35-29(19)34-23-12-14-25(39-2)15-13-23/h4-8,10-19H,3,9H2,1-2H3,(H,33,36)/b34-29+
InChIKeySLTVRRRAKMGZLE-RIHQVDFKSA-N
XLogP5.09
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one?
The IUPAC name of 12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one (CID 123810788) is 12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one.
What is the SMILES notation for 12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one?
The canonical SMILES for 12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one is CCC1CC=c2c(n(-c3cccc(-c4ccc(F)cc4)c3)c(=O)c3cn[nH]c23)=N/C1=N/c1ccc(OC)cc1.
What is the InChIKey of 12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one?
The InChIKey is SLTVRRRAKMGZLE-RIHQVDFKSA-N. The full InChI is InChI=1S/C31H26FN5O2/c1-3-19-9-16-26-28-27(18-33-36-28)31(38)37(24-6-4-5-21(17-24)20-7-10-22(32)11-8-20)30(26)35-29(19)34-23-12-14-25(39-2)15-13-23/h4-8,10-19H,3,9H2,1-2H3,(H,33,36)/b34-29+.
What are the key properties of 12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one?
12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one has a molecular weight of 519.58 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyphenyl)imino-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9-tetraen-7-one is sourced from PubChem (CID 123810788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).