10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C29H29BrN4O3 — CID 46507610

About 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 46507610) has the molecular formula C29H29BrN4O3 and a molecular weight of 561.48 g/mol. Its IUPAC name is 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

• Compound Name: 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
• PubChem CID: 46507610
• Molecular Formula: C29H29BrN4O3
• Molecular Weight: 561.48 g/mol
• Exact Mass: 560.14
• IUPAC Name: 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
• SMILES: CC12CC(NC(=O)N1c1cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c1)c1cc(Br)ccc1O2
• InChI: InChI=1S/C29H29BrN4O3/c1-29-18-25(24-17-22(30)10-11-26(24)37-29)31-28(36)34(29)23-9-5-8-21(16-23)27(35)33-14-12-32(13-15-33)19-20-6-3-2-4-7-20/h2-11,16-17,25H,12-15,18-19H2,1H3,(H,31,36)
• InChIKey: UKBQJHDNQFBSAX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The IUPAC name of 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 46507610) is 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

What is the SMILES notation for 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The canonical SMILES for 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC12CC(NC(=O)N1c1cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c1)c1cc(Br)ccc1O2.

What is the InChIKey of 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The InChIKey is UKBQJHDNQFBSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O3/c1-29-18-25(24-17-22(30)10-11-26(24)37-29)31-28(36)34(29)23-9-5-8-21(16-23)27(35)33-14-12-32(13-15-33)19-20-6-3-2-4-7-20/h2-11,16-17,25H,12-15,18-19H2,1H3,(H,31,36).

What are the key properties of 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 561.48 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 46507610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).