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

C30H35FN4O3 — CID 121394293

IUPAC3-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1N1CCOC(c2cccc3c2Oc2ccc(NC4CCN(CCCF)CC4)cc2C3)C1
InChIInChI=1S/C30H35FN4O3/c31-11-3-13-34-14-9-23(10-15-34)33-24-7-8-27-22(19-24)18-21-4-1-5-25(29(21)38-27)28-20-35(16-17-37-28)26-6-2-12-32-30(26)36/h1-2,4-8,12,19,23,28,33H,3,9-11,13-18,20H2,(H,32,36)
InChIKeyHPNXEFVZHIKSRH-UHFFFAOYSA-N
MW518.63 g/mol
LogP4.89
Rot. Bonds7

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

3-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one (PubChem CID 121394293) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is 3-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
PubChem CID121394293
Molecular FormulaC30H35FN4O3
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC Name3-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1N1CCOC(c2cccc3c2Oc2ccc(NC4CCN(CCCF)CC4)cc2C3)C1
InChIInChI=1S/C30H35FN4O3/c31-11-3-13-34-14-9-23(10-15-34)33-24-7-8-27-22(19-24)18-21-4-1-5-25(29(21)38-27)28-20-35(16-17-37-28)26-6-2-12-32-30(26)36/h1-2,4-8,12,19,23,28,33H,3,9-11,13-18,20H2,(H,32,36)
InChIKeyHPNXEFVZHIKSRH-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 3-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one (CID 121394293) is 3-[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 3-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one is O=c1[nH]cccc1N1CCOC(c2cccc3c2Oc2ccc(NC4CCN(CCCF)CC4)cc2C3)C1.
What is the InChIKey of 3-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
The InChIKey is HPNXEFVZHIKSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3/c31-11-3-13-34-14-9-23(10-15-34)33-24-7-8-27-22(19-24)18-21-4-1-5-25(29(21)38-27)28-20-35(16-17-37-28)26-6-2-12-32-30(26)36/h1-2,4-8,12,19,23,28,33H,3,9-11,13-18,20H2,(H,32,36).
What are the key properties of 3-[2-[7-[[1-(3-fluoropropyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
3-[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 3-[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 121394293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).