9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H27F2NO5 — CID 171940568

About 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940568) has the molecular formula C30H27F2NO5 and a molecular weight of 519.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171940568
• Molecular Formula: C30H27F2NO5
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.19
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: COc1c(F)cc(F)cc1C(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C30H27F2NO5/c1-36-29-25(12-18(31)13-27(29)32)28(34)17-10-19-14-37-15-20(11-17)33(19)30(35)38-16-26-23-8-4-2-6-21(23)22-7-3-5-9-24(22)26/h2-9,12-13,17,19-20,26H,10-11,14-16H2,1H3
• InChIKey: JZRGBDNTAQZDDN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940568) is 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1c(F)cc(F)cc1C(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is JZRGBDNTAQZDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2NO5/c1-36-29-25(12-18(31)13-27(29)32)28(34)17-10-19-14-37-15-20(11-17)33(19)30(35)38-16-26-23-8-4-2-6-21(23)22-7-3-5-9-24(22)26/h2-9,12-13,17,19-20,26H,10-11,14-16H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 519.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).