[fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate

C28H29FN4O5 — CID 140723038

About [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate

[fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate (PubChem CID 140723038) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate
• PubChem CID: 140723038
• Molecular Formula: C28H29FN4O5
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.21
• IUPAC Name: [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate
• SMILES: O=C(ON(F)c1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1O2)N1CCCCC1
• InChI: InChI=1S/C28H29FN4O5/c29-33(38-28(35)32-9-2-1-3-10-32)21-7-8-25-20(16-21)15-19-5-4-6-23(27(19)37-25)24-17-22(18-26(34)30-24)31-11-13-36-14-12-31/h4-8,16-18H,1-3,9-15H2,(H,30,34)
• InChIKey: CEGWCEGZWBRBST-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate?

The IUPAC name of [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate (CID 140723038) is [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate.

What is the SMILES notation for [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate?

The canonical SMILES for [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate is O=C(ON(F)c1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1O2)N1CCCCC1.

What is the InChIKey of [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate?

The InChIKey is CEGWCEGZWBRBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5/c29-33(38-28(35)32-9-2-1-3-10-32)21-7-8-25-20(16-21)15-19-5-4-6-23(27(19)37-25)24-17-22(18-26(34)30-24)31-11-13-36-14-12-31/h4-8,16-18H,1-3,9-15H2,(H,30,34).

What are the key properties of [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate?

[fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [fluoro-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino] piperidine-1-carboxylate is sourced from PubChem (CID 140723038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).