4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C29H29F4N3O4 — CID 72721907

About 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 72721907) has the molecular formula C29H29F4N3O4 and a molecular weight of 561.57 g/mol. Its IUPAC name is 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 72721907
• Molecular Formula: C29H29F4N3O4
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.22
• IUPAC Name: 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[2H]C([2H])(c1ccc(-c2ccc3cccnc3c2)cc1F)N1CCC2(CC1)CN(C1CC1)C(=O)CO2
• InChI: InChI=1S/C27H28FN3O2.C2HF3O2/c28-24-14-20(21-4-3-19-2-1-11-29-25(19)15-21)5-6-22(24)16-30-12-9-27(10-13-30)18-31(23-7-8-23)26(32)17-33-27;3-2(4,5)1(6)7/h1-6,11,14-15,23H,7-10,12-13,16-18H2;(H,6,7)/i16D2
• InChIKey: LSWGRSGBROLLFM-SKSGZFCXSA-N
• XLogP: 5.03
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 72721907) is 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C([2H])(c1ccc(-c2ccc3cccnc3c2)cc1F)N1CCC2(CC1)CN(C1CC1)C(=O)CO2.

What is the InChIKey of 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is LSWGRSGBROLLFM-SKSGZFCXSA-N. The full InChI is InChI=1S/C27H28FN3O2.C2HF3O2/c28-24-14-20(21-4-3-19-2-1-11-29-25(19)15-21)5-6-22(24)16-30-12-9-27(10-13-30)18-31(23-7-8-23)26(32)17-33-27;3-2(4,5)1(6)7/h1-6,11,14-15,23H,7-10,12-13,16-18H2;(H,6,7)/i16D2;.

What are the key properties of 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 561.57 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72721907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).