8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

C20H16FN7O2 — CID 135715387

IUPAC8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCCOc1ccc(C2c3c(-c4ccc(F)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C20H16FN7O2/c1-2-30-14-9-5-12(6-10-14)18-15-16(11-3-7-13(21)8-4-11)23-24-19(29)17(15)22-20-25-26-27-28(18)20/h3-10,18H,2H2,1H3,(H,24,29)(H,22,25,27)
InChIKeyHFMUBUNHZYUYDG-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.66
Rot. Bonds4

About 8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 135715387) has the molecular formula C20H16FN7O2 and a molecular weight of 405.39 g/mol. Its IUPAC name is 8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.

Molecular Properties

Compound Name8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID135715387
Molecular FormulaC20H16FN7O2
Molecular Weight405.39 g/mol
Exact Mass405.13
IUPAC Name8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCCOc1ccc(C2c3c(-c4ccc(F)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C20H16FN7O2/c1-2-30-14-9-5-12(6-10-14)18-15-16(11-3-7-13(21)8-4-11)23-24-19(29)17(15)22-20-25-26-27-28(18)20/h3-10,18H,2H2,1H3,(H,24,29)(H,22,25,27)
InChIKeyHFMUBUNHZYUYDG-UHFFFAOYSA-N
XLogP2.66
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one with MolForge

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Related Compounds

10-(4-ethoxyphenyl)-8-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135648782
8-(4-ethoxyphenyl)-10-(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715357
10-(4-chlorophenyl)-8-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715416
(8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136822629
8,10-bis(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715334
(8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076148
(8S)-10-(2,4-dichlorophenyl)-8-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076311
(8R)-8-(2,5-dimethoxyphenyl)-10-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076117
(8S)-10-(4-chlorophenyl)-8-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135957215
(8S)-8,10-bis(4-bromophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157658
10-(4-bromophenyl)-8-(4-ethylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715437
8-(4-ethylphenyl)-10-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715315

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The IUPAC name of 8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 135715387) is 8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.
What is the SMILES notation for 8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The canonical SMILES for 8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is CCOc1ccc(C2c3c(-c4ccc(F)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1.
What is the InChIKey of 8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The InChIKey is HFMUBUNHZYUYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O2/c1-2-30-14-9-5-12(6-10-14)18-15-16(11-3-7-13(21)8-4-11)23-24-19(29)17(15)22-20-25-26-27-28(18)20/h3-10,18H,2H2,1H3,(H,24,29)(H,22,25,27).
What are the key properties of 8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one has a molecular weight of 405.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is sourced from PubChem (CID 135715387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).