3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane

C32H36FN3O4 — CID 177017048

About 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane

3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane (PubChem CID 177017048) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane.

Molecular Properties

• Compound Name: 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane
• PubChem CID: 177017048
• Molecular Formula: C32H36FN3O4
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.27
• IUPAC Name: 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane
• SMILES: CC.CC12CN(Cc3ccc(OC4CC4)cc3)CCC1(c1ccc3ncc(C4CCC(=O)NC4=O)cc3c1F)O2
• InChI: InChI=1S/C30H30FN3O4.C2H6/c1-29-17-34(16-18-2-4-20(5-3-18)37-21-6-7-21)13-12-30(29,38-29)24-9-10-25-23(27(24)31)14-19(15-32-25)22-8-11-26(35)33-28(22)36;1-2/h2-5,9-10,14-15,21-22H,6-8,11-13,16-17H2,1H3,(H,33,35,36);1-2H3
• InChIKey: RYNJEZVYNJAASY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 84.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane?

The IUPAC name of 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane (CID 177017048) is 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane.

What is the SMILES notation for 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane?

The canonical SMILES for 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane is CC.CC12CN(Cc3ccc(OC4CC4)cc3)CCC1(c1ccc3ncc(C4CCC(=O)NC4=O)cc3c1F)O2.

What is the InChIKey of 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane?

The InChIKey is RYNJEZVYNJAASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4.C2H6/c1-29-17-34(16-18-2-4-20(5-3-18)37-21-6-7-21)13-12-30(29,38-29)24-9-10-25-23(27(24)31)14-19(15-32-25)22-8-11-26(35)33-28(22)36;1-2/h2-5,9-10,14-15,21-22H,6-8,11-13,16-17H2,1H3,(H,33,35,36);1-2H3.

What are the key properties of 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane?

3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane has a molecular weight of 545.66 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane is sourced from PubChem (CID 177017048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).