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

C28H29FN4O5 — CID 121394024

IUPAC3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)C(F)C1
InChIInChI=1S/C28H29FN4O5/c29-22-16-33(28(35)36)7-6-23(22)30-19-4-5-25-18(13-19)12-17-2-1-3-21(27(17)38-25)24-14-20(15-26(34)31-24)32-8-10-37-11-9-32/h1-5,13-15,22-23,30H,6-12,16H2,(H,31,34)(H,35,36)
InChIKeySQCSOEBZKYFSRA-UHFFFAOYSA-N
MW520.56 g/mol
LogP4.08
Rot. Bonds4

About 3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid

3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 121394024) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is 3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID121394024
Molecular FormulaC28H29FN4O5
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Name3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)C(F)C1
InChIInChI=1S/C28H29FN4O5/c29-22-16-33(28(35)36)7-6-23(22)30-19-4-5-25-18(13-19)12-17-2-1-3-21(27(17)38-25)24-14-20(15-26(34)31-24)32-8-10-37-11-9-32/h1-5,13-15,22-23,30H,6-12,16H2,(H,31,34)(H,35,36)
InChIKeySQCSOEBZKYFSRA-UHFFFAOYSA-N
XLogP4.08
TPSA107.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid (CID 121394024) is 3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCC(Nc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)C(F)C1.
What is the InChIKey of 3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is SQCSOEBZKYFSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5/c29-22-16-33(28(35)36)7-6-23(22)30-19-4-5-25-18(13-19)12-17-2-1-3-21(27(17)38-25)24-14-20(15-26(34)31-24)32-8-10-37-11-9-32/h1-5,13-15,22-23,30H,6-12,16H2,(H,31,34)(H,35,36).
What are the key properties of 3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid?
3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 520.56 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 121394024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).