9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C29H25F2NO3 — CID 171965983

About 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171965983) has the molecular formula C29H25F2NO3 and a molecular weight of 473.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 171965983
• Molecular Formula: C29H25F2NO3
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.18
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3c(F)cccc3F)CC1COC2
• InChI: InChI=1S/C29H25F2NO3/c30-27-10-5-11-28(31)25(27)14-18-12-19-15-34-16-20(13-18)32(19)29(33)35-17-26-23-8-3-1-6-21(23)22-7-2-4-9-24(22)26/h1-12,19-20,26H,13-17H2
• InChIKey: BGLSBVPXMJRXLN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171965983) is 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3c(F)cccc3F)CC1COC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is BGLSBVPXMJRXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2NO3/c30-27-10-5-11-28(31)25(27)14-18-12-19-15-34-16-20(13-18)32(19)29(33)35-17-26-23-8-3-1-6-21(23)22-7-2-4-9-24(22)26/h1-12,19-20,26H,13-17H2.

What are the key properties of 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 473.52 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 7-[(2,6-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171965983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).