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

C35H37FN4O3 — CID 121394148

IUPAC3-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1N1CCOC(c2cccc3c2Oc2ccc(NC4CCN(CCc5ccc(F)cc5)CC4)cc2C3)C1
InChIInChI=1S/C35H37FN4O3/c36-27-8-6-24(7-9-27)12-16-39-17-13-28(14-18-39)38-29-10-11-32-26(22-29)21-25-3-1-4-30(34(25)43-32)33-23-40(19-20-42-33)31-5-2-15-37-35(31)41/h1-11,15,22,28,33,38H,12-14,16-21,23H2,(H,37,41)
InChIKeyACFJKHTYFVFLBV-UHFFFAOYSA-N
MW580.70 g/mol
LogP5.91
Rot. Bonds7

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

3-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one (PubChem CID 121394148) has the molecular formula C35H37FN4O3 and a molecular weight of 580.70 g/mol. Its IUPAC name is 3-[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 Name3-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
PubChem CID121394148
Molecular FormulaC35H37FN4O3
Molecular Weight580.70 g/mol
Exact Mass580.28
IUPAC Name3-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1N1CCOC(c2cccc3c2Oc2ccc(NC4CCN(CCc5ccc(F)cc5)CC4)cc2C3)C1
InChIInChI=1S/C35H37FN4O3/c36-27-8-6-24(7-9-27)12-16-39-17-13-28(14-18-39)38-29-10-11-32-26(22-29)21-25-3-1-4-30(34(25)43-32)33-23-40(19-20-42-33)31-5-2-15-37-35(31)41/h1-11,15,22,28,33,38H,12-14,16-21,23H2,(H,37,41)
InChIKeyACFJKHTYFVFLBV-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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Related Compounds

N-(2-(7-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)-6-oxopiperazin-2-yl)methoxy)-2,3,4,4a-tetrahydroquinolin-1(8aH)-yl)ethyl)acetamide
CID 52944649
N-(2-(7-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)piperazin-2-yl)methoxy)-2,3,4,4a-tetrahydroquinolin-1(8aH)-yl)ethyl)acetamide
CID 52949576
6-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)-6-oxopiperazin-2-yl)methoxy)-4-(3-methoxypropyl)-4,4a-dihydro-2H-benzo[b][1,4]oxazin-3(8aH)-one
CID 52950192
(R)-6-(2-Methoxy-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402891
(R)-6-(4-Fluoro-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402899
(R)-6-(4-Fluoro-3-methyl-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402903
(R)-1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(3-methyl-benzyloxymethyl)-piperazin-2-one
CID 44402907
(R)-6-(2-Fluoro-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402909
(R)-6-(4-Fluoro-3-trifluoromethyl-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402912
(R)-6-(3,4-Difluoro-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402915
(R)-6-(2-Fluoro-3-trifluoromethyl-benzyloxymethyl)-1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperazin-2-one
CID 44402904
(R)-1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(3-trifluoromethyl-benzyloxymethyl)-piperazin-2-one
CID 44402908

Frequently Asked Questions

What is the IUPAC name of 3-[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 3-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one (CID 121394148) is 3-[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 3-[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 3-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one is O=c1[nH]cccc1N1CCOC(c2cccc3c2Oc2ccc(NC4CCN(CCc5ccc(F)cc5)CC4)cc2C3)C1.
What is the InChIKey of 3-[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 ACFJKHTYFVFLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O3/c36-27-8-6-24(7-9-27)12-16-39-17-13-28(14-18-39)38-29-10-11-32-26(22-29)21-25-3-1-4-30(34(25)43-32)33-23-40(19-20-42-33)31-5-2-15-37-35(31)41/h1-11,15,22,28,33,38H,12-14,16-21,23H2,(H,37,41).
What are the key properties of 3-[2-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]morpholin-4-yl]-1H-pyridin-2-one?
3-[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 3-[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 121394148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).