5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C41H42FN3O3 — CID 19056459

About 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056459) has the molecular formula C41H42FN3O3 and a molecular weight of 643.80 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19056459
• Molecular Formula: C41H42FN3O3
• Molecular Weight: 643.80 g/mol
• Exact Mass: 643.32
• IUPAC Name: 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCC(Cc3ccccc3)CC1)C2c1ccc(F)c(Oc2ccccc2)c1
• InChI: InChI=1S/C41H42FN3O3/c1-41(2)25-34-39(36(46)26-41)40(30-17-18-32(42)37(24-30)48-31-13-7-4-8-14-31)45(35-16-10-9-15-33(35)43-34)27-38(47)44-21-19-29(20-22-44)23-28-11-5-3-6-12-28/h3-18,24,29,40,43H,19-23,25-27H2,1-2H3
• InChIKey: OUZWMHJGCVUYET-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.80
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056459) is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCC(Cc3ccccc3)CC1)C2c1ccc(F)c(Oc2ccccc2)c1.

What is the InChIKey of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is OUZWMHJGCVUYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN3O3/c1-41(2)25-34-39(36(46)26-41)40(30-17-18-32(42)37(24-30)48-31-13-7-4-8-14-31)45(35-16-10-9-15-33(35)43-34)27-38(47)44-21-19-29(20-22-44)23-28-11-5-3-6-12-28/h3-18,24,29,40,43H,19-23,25-27H2,1-2H3.

What are the key properties of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 643.80 g/mol, XLogP of 8.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).