5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione

C31H30FN3O5 — CID 58101117

IUPAC5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
SMILESO=C(CCC(=O)c1nc2ccc(CN3CCOCC3)cn2c(=O)c1OCc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C31H30FN3O5/c32-25-9-6-22(7-10-25)18-26(36)11-12-27(37)29-30(40-21-23-4-2-1-3-5-23)31(38)35-20-24(8-13-28(35)33-29)19-34-14-16-39-17-15-34/h1-10,13,20H,11-12,14-19,21H2
InChIKeyVJVLMMGPBOYUKE-UHFFFAOYSA-N
MW543.60 g/mol
LogP4.02
Rot. Bonds11

About 5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione

5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione (PubChem CID 58101117) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
PubChem CID58101117
Molecular FormulaC31H30FN3O5
Molecular Weight543.60 g/mol
Exact Mass543.22
IUPAC Name5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
SMILESO=C(CCC(=O)c1nc2ccc(CN3CCOCC3)cn2c(=O)c1OCc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C31H30FN3O5/c32-25-9-6-22(7-10-25)18-26(36)11-12-27(37)29-30(40-21-23-4-2-1-3-5-23)31(38)35-20-24(8-13-28(35)33-29)19-34-14-16-39-17-15-34/h1-10,13,20H,11-12,14-19,21H2
InChIKeyVJVLMMGPBOYUKE-UHFFFAOYSA-N
XLogP4.02
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-(1,1-Dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58100959
7-Bromo-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58100968
2-(4-fluorophenyl)-N-[2-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]acetamide
CID 58101011
2-[3-(4-Fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58101031
[(Z)-[amino-(7-methyl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)methylidene]amino] 2-(4-fluorophenyl)acetate
CID 58101097
[(E)-[1-amino-2-(4-fluorophenyl)ethylidene]amino] 7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylate
CID 58101133
6-Benzyloxy-5-oxo-1-(2-oxo-2-piperidin-1-yl-ethyl)-1,5-dihydro-imidazo[1,2-a]pyrimidine-7-carboxylic acid [3-(4-fluoro-phenyl)-2-oxo-propyl]-amide
CID 58126888
5-(4-Fluorophenyl)-1-(1-methyl-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl)pentane-1,4-dione
CID 58126931
5-(4-Fluorophenyl)-1-[7-morpholin-4-yl-4-oxo-9-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58147974
5-(4-Fluorophenyl)-1-[7-morpholin-4-yl-4-oxo-9-(2-oxopyrrolidin-1-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58147979
2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58147980
N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide
CID 58147990

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione?
The IUPAC name of 5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione (CID 58101117) is 5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione?
The canonical SMILES for 5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione is O=C(CCC(=O)c1nc2ccc(CN3CCOCC3)cn2c(=O)c1OCc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione?
The InChIKey is VJVLMMGPBOYUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5/c32-25-9-6-22(7-10-25)18-26(36)11-12-27(37)29-30(40-21-23-4-2-1-3-5-23)31(38)35-20-24(8-13-28(35)33-29)19-34-14-16-39-17-15-34/h1-10,13,20H,11-12,14-19,21H2.
What are the key properties of 5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione?
5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione has a molecular weight of 543.60 g/mol, XLogP of 4.02, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione is sourced from PubChem (CID 58101117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).