4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one

C30H35FN4O3 — CID 121394295

IUPAC4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOC(c3cccc4c3Oc3ccc(NC5CCN(CCCF)CC5)cc3C4)C2)cc[nH]1
InChIInChI=1S/C30H35FN4O3/c31-10-2-12-34-13-8-23(9-14-34)33-24-5-6-27-22(18-24)17-21-3-1-4-26(30(21)38-27)28-20-35(15-16-37-28)25-7-11-32-29(36)19-25/h1,3-7,11,18-19,23,28,33H,2,8-10,12-17,20H2,(H,32,36)
InChIKeyWMSXWKROAJORJS-UHFFFAOYSA-N
MW518.63 g/mol
LogP4.89
Rot. Bonds7

About 4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one

4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one (PubChem CID 121394295) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is 4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
PubChem CID121394295
Molecular FormulaC30H35FN4O3
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC Name4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOC(c3cccc4c3Oc3ccc(NC5CCN(CCCF)CC5)cc3C4)C2)cc[nH]1
InChIInChI=1S/C30H35FN4O3/c31-10-2-12-34-13-8-23(9-14-34)33-24-5-6-27-22(18-24)17-21-3-1-4-26(30(21)38-27)28-20-35(15-16-37-28)25-7-11-32-29(36)19-25/h1,3-7,11,18-19,23,28,33H,2,8-10,12-17,20H2,(H,32,36)
InChIKeyWMSXWKROAJORJS-UHFFFAOYSA-N
XLogP4.89
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 54.89
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-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one (CID 121394295) is 4-[2-[7-[[1-(3-fluoropropyl)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-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one is O=c1cc(N2CCOC(c3cccc4c3Oc3ccc(NC5CCN(CCCF)CC5)cc3C4)C2)cc[nH]1.
What is the InChIKey of 4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
The InChIKey is WMSXWKROAJORJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3/c31-10-2-12-34-13-8-23(9-14-34)33-24-5-6-27-22(18-24)17-21-3-1-4-26(30(21)38-27)28-20-35(15-16-37-28)25-7-11-32-29(36)19-25/h1,3-7,11,18-19,23,28,33H,2,8-10,12-17,20H2,(H,32,36).
What are the key properties of 4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
4-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one has a molecular weight of 518.63 g/mol, XLogP of 4.89, 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-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121394295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).