[8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

C24H30F3N3O7 — CID 155868816

About [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

[8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155868816) has the molecular formula C24H30F3N3O7 and a molecular weight of 529.51 g/mol. Its IUPAC name is [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155868816
• Molecular Formula: C24H30F3N3O7
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.20
• IUPAC Name: [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cccc(O)c1)N1CC2(C1)CN(CC1CC1)C(C(=O)N1CCCCO1)CO2
• InChI: InChI=1S/C22H29N3O5.C2HF3O2/c26-18-5-3-4-17(10-18)20(27)24-14-22(15-24)13-23(11-16-6-7-16)19(12-29-22)21(28)25-8-1-2-9-30-25;3-2(4,5)1(6)7/h3-5,10,16,19,26H,1-2,6-9,11-15H2;(H,6,7)
• InChIKey: FGYJYCXKYLOQTO-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 119.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155868816) is [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(O)c1)N1CC2(C1)CN(CC1CC1)C(C(=O)N1CCCCO1)CO2.

What is the InChIKey of [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is FGYJYCXKYLOQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5.C2HF3O2/c26-18-5-3-4-17(10-18)20(27)24-14-22(15-24)13-23(11-16-6-7-16)19(12-29-22)21(28)25-8-1-2-9-30-25;3-2(4,5)1(6)7/h3-5,10,16,19,26H,1-2,6-9,11-15H2;(H,6,7).

What are the key properties of [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?

[8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 529.51 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).