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

C20H16BrN7O — CID 135715437

IUPAC10-(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
SMILESCCc1ccc(C2c3c(-c4ccc(Br)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C20H16BrN7O/c1-2-11-3-5-13(6-4-11)18-15-16(12-7-9-14(21)10-8-12)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)
InChIKeyOAYRWGVFUNYABP-UHFFFAOYSA-N
MW450.30 g/mol
LogP3.44
Rot. Bonds3

About 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

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 (PubChem CID 135715437) has the molecular formula C20H16BrN7O and a molecular weight of 450.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID135715437
Molecular FormulaC20H16BrN7O
Molecular Weight450.30 g/mol
Exact Mass449.06
IUPAC Name10-(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
SMILESCCc1ccc(C2c3c(-c4ccc(Br)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C20H16BrN7O/c1-2-11-3-5-13(6-4-11)18-15-16(12-7-9-14(21)10-8-12)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)
InChIKeyOAYRWGVFUNYABP-UHFFFAOYSA-N
XLogP3.44
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
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
8-(4-bromophenyl)-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 135715314
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-ethylphenyl)-10-(3-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831265
8-(4-ethylphenyl)-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 135894712
(8S)-8-(3-bromophenyl)-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 137157648
(8S)-8-(4-bromophenyl)-10-methyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137145793
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-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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(C2c3c(-c4ccc(Br)cc4)n[nH]c(=O)c3Nc3nnnn32)cc1.
What is the InChIKey of 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?
The InChIKey is OAYRWGVFUNYABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN7O/c1-2-11-3-5-13(6-4-11)18-15-16(12-7-9-14(21)10-8-12)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 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?
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 has a molecular weight of 450.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135715437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).