1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone

C26H18BrCl2N3O2 — CID 98523255

About 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone

1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone (PubChem CID 98523255) has the molecular formula C26H18BrCl2N3O2 and a molecular weight of 555.26 g/mol. Its IUPAC name is 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone
• PubChem CID: 98523255
• Molecular Formula: C26H18BrCl2N3O2
• Molecular Weight: 555.26 g/mol
• Exact Mass: 553.00
• IUPAC Name: 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone
• SMILES: CC(=O)n1cc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN23)c2ccccc21
• InChI: InChI=1S/C26H18BrCl2N3O2/c1-14(33)31-13-20(18-4-2-3-5-23(18)31)26-32-24(19-10-17(28)11-21(29)25(19)34-26)12-22(30-32)15-6-8-16(27)9-7-15/h2-11,13,24,26H,12H2,1H3/t24-,26+/m0/s1
• InChIKey: HMXHTJJQWMYHGN-AZGAKELHSA-N
• XLogP: 7.61
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.26
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone?

The IUPAC name of 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone (CID 98523255) is 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone.

What is the SMILES notation for 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone?

The canonical SMILES for 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone is CC(=O)n1cc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN23)c2ccccc21.

What is the InChIKey of 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone?

The InChIKey is HMXHTJJQWMYHGN-AZGAKELHSA-N. The full InChI is InChI=1S/C26H18BrCl2N3O2/c1-14(33)31-13-20(18-4-2-3-5-23(18)31)26-32-24(19-10-17(28)11-21(29)25(19)34-26)12-22(30-32)15-6-8-16(27)9-7-15/h2-11,13,24,26H,12H2,1H3/t24-,26+/m0/s1.

What are the key properties of 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone?

1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone has a molecular weight of 555.26 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone is sourced from PubChem (CID 98523255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).