(1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

C32H36F3N3O6 — CID 69302280

About (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

(1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (PubChem CID 69302280) has the molecular formula C32H36F3N3O6 and a molecular weight of 615.65 g/mol. Its IUPAC name is (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
• PubChem CID: 69302280
• Molecular Formula: C32H36F3N3O6
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.26
• IUPAC Name: (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
• SMILES: O=C(O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C[C@@H]2CN(C(=O)CCCC(=O)N3CCOCC3)C[C@H]1N2
• InChI: InChI=1S/C32H36F3N3O6/c33-24-10-11-25(34)31(30(24)35)44-14-2-3-20-6-8-21(9-7-20)23-17-22-18-38(19-26(36-22)29(23)32(41)42)28(40)5-1-4-27(39)37-12-15-43-16-13-37/h6-11,22,26,36H,1-5,12-19H2,(H,41,42)/t22-,26-/m1/s1
• InChIKey: FTCRSKRUERPMSG-ATIYNZHBSA-N
• XLogP: 3.56
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The IUPAC name of (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (CID 69302280) is (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

What is the SMILES notation for (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The canonical SMILES for (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is O=C(O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C[C@@H]2CN(C(=O)CCCC(=O)N3CCOCC3)C[C@H]1N2.

What is the InChIKey of (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The InChIKey is FTCRSKRUERPMSG-ATIYNZHBSA-N. The full InChI is InChI=1S/C32H36F3N3O6/c33-24-10-11-25(34)31(30(24)35)44-14-2-3-20-6-8-21(9-7-20)23-17-22-18-38(19-26(36-22)29(23)32(41)42)28(40)5-1-4-27(39)37-12-15-43-16-13-37/h6-11,22,26,36H,1-5,12-19H2,(H,41,42)/t22-,26-/m1/s1.

What are the key properties of (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

(1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid has a molecular weight of 615.65 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is sourced from PubChem (CID 69302280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).