9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

C40H35N3O4 — CID 68762301

About 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 68762301) has the molecular formula C40H35N3O4 and a molecular weight of 621.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• PubChem CID: 68762301
• Molecular Formula: C40H35N3O4
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.26
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• SMILES: CC(NC(=O)C1Cc2cccc3c2N1C(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)CC3)c1ccc2ccccc2c1
• InChI: InChI=1S/C40H35N3O4/c1-24(27-18-17-25-9-2-3-10-28(25)21-27)41-38(44)36-22-29-12-8-11-26-19-20-35(39(45)43(36)37(26)29)42-40(46)47-23-34-32-15-6-4-13-30(32)31-14-5-7-16-33(31)34/h2-18,21,24,34-36H,19-20,22-23H2,1H3,(H,41,44)(H,42,46)
• InChIKey: FNFJIXRLJXWOIO-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 68762301) is 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is CC(NC(=O)C1Cc2cccc3c2N1C(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)CC3)c1ccc2ccccc2c1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The InChIKey is FNFJIXRLJXWOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3O4/c1-24(27-18-17-25-9-2-3-10-28(25)21-27)41-38(44)36-22-29-12-8-11-26-19-20-35(39(45)43(36)37(26)29)42-40(46)47-23-34-32-15-6-4-13-30(32)31-14-5-7-16-33(31)34/h2-18,21,24,34-36H,19-20,22-23H2,1H3,(H,41,44)(H,42,46).

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate has a molecular weight of 621.74 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is sourced from PubChem (CID 68762301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).