(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

C19H14BrN7O — CID 137157648

About (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

(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 (PubChem CID 137157648) has the molecular formula C19H14BrN7O and a molecular weight of 436.27 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 137157648
• Molecular Formula: C19H14BrN7O
• Molecular Weight: 436.27 g/mol
• Exact Mass: 435.04
• IUPAC Name: (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
• SMILES: Cc1ccc(-c2n[nH]c(=O)c3c2[C@H](c2cccc(Br)c2)n2nnnc2N3)cc1
• InChI: InChI=1S/C19H14BrN7O/c1-10-5-7-11(8-6-10)15-14-16(18(28)23-22-15)21-19-24-25-26-27(19)17(14)12-3-2-4-13(20)9-12/h2-9,17H,1H3,(H,23,28)(H,21,24,26)/t17-/m0/s1
• InChIKey: HRKLVEODJRMOAM-KRWDZBQOSA-N
• XLogP: 3.19
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.27
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc(-c2n[nH]c(=O)c3c2[C@H](c2cccc(Br)c2)n2nnnc2N3)cc1.

What is the InChIKey of (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?

The InChIKey is HRKLVEODJRMOAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H14BrN7O/c1-10-5-7-11(8-6-10)15-14-16(18(28)23-22-15)21-19-24-25-26-27(19)17(14)12-3-2-4-13(20)9-12/h2-9,17H,1H3,(H,23,28)(H,21,24,26)/t17-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 436.27 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 137157648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).