[4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate

C29H27ClF3N3O4 — CID 90021128

About [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate

[4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate (PubChem CID 90021128) has the molecular formula C29H27ClF3N3O4 and a molecular weight of 574.00 g/mol. Its IUPAC name is [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate
• PubChem CID: 90021128
• Molecular Formula: C29H27ClF3N3O4
• Molecular Weight: 574.00 g/mol
• Exact Mass: 573.16
• IUPAC Name: [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate
• SMILES: O=C1COC2(CCN(Cc3cc(Cl)c(-c4ccc5cccnc5c4)cc3OC(=O)C(F)(F)F)CC2)CN1C1CC1
• InChI: InChI=1S/C29H27ClF3N3O4/c30-23-12-20(15-35-10-7-28(8-11-35)17-36(21-5-6-21)26(37)16-39-28)25(40-27(38)29(31,32)33)14-22(23)19-4-3-18-2-1-9-34-24(18)13-19/h1-4,9,12-14,21H,5-8,10-11,15-17H2
• InChIKey: JJROAWZUKZWWNK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.00
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate (CID 90021128) is [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate is O=C1COC2(CCN(Cc3cc(Cl)c(-c4ccc5cccnc5c4)cc3OC(=O)C(F)(F)F)CC2)CN1C1CC1.

What is the InChIKey of [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate?

The InChIKey is JJROAWZUKZWWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O4/c30-23-12-20(15-35-10-7-28(8-11-35)17-36(21-5-6-21)26(37)16-39-28)25(40-27(38)29(31,32)33)14-22(23)19-4-3-18-2-1-9-34-24(18)13-19/h1-4,9,12-14,21H,5-8,10-11,15-17H2.

What are the key properties of [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate?

[4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 574.00 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90021128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).