4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one

C35H37FN4O3 — CID 121394151

IUPAC4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOC(c3cccc4c3Oc3ccc(NC5CCN(CCc6ccc(F)cc6)CC5)cc3C4)C2)cc[nH]1
InChIInChI=1S/C35H37FN4O3/c36-27-6-4-24(5-7-27)11-15-39-16-12-28(13-17-39)38-29-8-9-32-26(21-29)20-25-2-1-3-31(35(25)43-32)33-23-40(18-19-42-33)30-10-14-37-34(41)22-30/h1-10,14,21-22,28,33,38H,11-13,15-20,23H2,(H,37,41)
InChIKeyGPUNDSVKUQNVSR-UHFFFAOYSA-N
MW580.70 g/mol
LogP5.91
Rot. Bonds7

About 4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one

4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one (PubChem CID 121394151) has the molecular formula C35H37FN4O3 and a molecular weight of 580.70 g/mol. Its IUPAC name is 4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
PubChem CID121394151
Molecular FormulaC35H37FN4O3
Molecular Weight580.70 g/mol
Exact Mass580.28
IUPAC Name4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOC(c3cccc4c3Oc3ccc(NC5CCN(CCc6ccc(F)cc6)CC5)cc3C4)C2)cc[nH]1
InChIInChI=1S/C35H37FN4O3/c36-27-6-4-24(5-7-27)11-15-39-16-12-28(13-17-39)38-29-8-9-32-26(21-29)20-25-2-1-3-31(35(25)43-32)33-23-40(18-19-42-33)30-10-14-37-34(41)22-30/h1-10,14,21-22,28,33,38H,11-13,15-20,23H2,(H,37,41)
InChIKeyGPUNDSVKUQNVSR-UHFFFAOYSA-N
XLogP5.91
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one (CID 121394151) is 4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one is O=c1cc(N2CCOC(c3cccc4c3Oc3ccc(NC5CCN(CCc6ccc(F)cc6)CC5)cc3C4)C2)cc[nH]1.
What is the InChIKey of 4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
The InChIKey is GPUNDSVKUQNVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O3/c36-27-6-4-24(5-7-27)11-15-39-16-12-28(13-17-39)38-29-8-9-32-26(21-29)20-25-2-1-3-31(35(25)43-32)33-23-40(18-19-42-33)30-10-14-37-34(41)22-30/h1-10,14,21-22,28,33,38H,11-13,15-20,23H2,(H,37,41).
What are the key properties of 4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one has a molecular weight of 580.70 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121394151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).