6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C36H39FN4O4 — CID 121394184

IUPAC6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCOc1ccc(CCN2CCC(Nc3ccc4c(c3)Cc3ccc(F)c(-c5cc(N6CCOCC6)cc(=O)[nH]5)c3O4)CC2)cc1
InChIInChI=1S/C36H39FN4O4/c1-43-30-6-2-24(3-7-30)10-13-40-14-11-27(12-15-40)38-28-5-9-33-26(21-28)20-25-4-8-31(37)35(36(25)45-33)32-22-29(23-34(42)39-32)41-16-18-44-19-17-41/h2-9,21-23,27,38H,10-20H2,1H3,(H,39,42)
InChIKeyGGYVUVNGXKCOAW-UHFFFAOYSA-N
MW610.73 g/mol
LogP5.84
Rot. Bonds8

About 6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121394184) has the molecular formula C36H39FN4O4 and a molecular weight of 610.73 g/mol. Its IUPAC name is 6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID121394184
Molecular FormulaC36H39FN4O4
Molecular Weight610.73 g/mol
Exact Mass610.30
IUPAC Name6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCOc1ccc(CCN2CCC(Nc3ccc4c(c3)Cc3ccc(F)c(-c5cc(N6CCOCC6)cc(=O)[nH]5)c3O4)CC2)cc1
InChIInChI=1S/C36H39FN4O4/c1-43-30-6-2-24(3-7-30)10-13-40-14-11-27(12-15-40)38-28-5-9-33-26(21-28)20-25-4-8-31(37)35(36(25)45-33)32-22-29(23-34(42)39-32)41-16-18-44-19-17-41/h2-9,21-23,27,38H,10-20H2,1H3,(H,39,42)
InChIKeyGGYVUVNGXKCOAW-UHFFFAOYSA-N
XLogP5.84
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121394184) is 6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is COc1ccc(CCN2CCC(Nc3ccc4c(c3)Cc3ccc(F)c(-c5cc(N6CCOCC6)cc(=O)[nH]5)c3O4)CC2)cc1.
What is the InChIKey of 6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is GGYVUVNGXKCOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O4/c1-43-30-6-2-24(3-7-30)10-13-40-14-11-27(12-15-40)38-28-5-9-33-26(21-28)20-25-4-8-31(37)35(36(25)45-33)32-22-29(23-34(42)39-32)41-16-18-44-19-17-41/h2-9,21-23,27,38H,10-20H2,1H3,(H,39,42).
What are the key properties of 6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 610.73 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-7-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121394184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).