7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

C27H24FN3O5S — CID 58100959

IUPAC7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESO=C(CCc1ccc(F)cc1)c1nc2ccc(N3CCCS3(=O)=O)cn2c(=O)c1OCc1ccccc1
InChIInChI=1S/C27H24FN3O5S/c28-21-10-7-19(8-11-21)9-13-23(32)25-26(36-18-20-5-2-1-3-6-20)27(33)30-17-22(12-14-24(30)29-25)31-15-4-16-37(31,34)35/h1-3,5-8,10-12,14,17H,4,9,13,15-16,18H2
InChIKeySMEQTCUDTDVNRF-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.77
Rot. Bonds8

About 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 58100959) has the molecular formula C27H24FN3O5S and a molecular weight of 521.57 g/mol. Its IUPAC name is 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
PubChem CID58100959
Molecular FormulaC27H24FN3O5S
Molecular Weight521.57 g/mol
Exact Mass521.14
IUPAC Name7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESO=C(CCc1ccc(F)cc1)c1nc2ccc(N3CCCS3(=O)=O)cn2c(=O)c1OCc1ccccc1
InChIInChI=1S/C27H24FN3O5S/c28-21-10-7-19(8-11-21)9-13-23(32)25-26(36-18-20-5-2-1-3-6-20)27(33)30-17-22(12-14-24(30)29-25)31-15-4-16-37(31,34)35/h1-3,5-8,10-12,14,17H,4,9,13,15-16,18H2
InChIKeySMEQTCUDTDVNRF-UHFFFAOYSA-N
XLogP3.77
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-Bromo-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58100968
2-[3-(4-Fluorophenyl)propanoyl]-7-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58101031
5-(4-Fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58101117
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
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
5-(4-Fluorophenyl)-1-(7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)pentane-1,4-dione
CID 58148019
5-(4-Fluorophenyl)-1-[9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58148046
N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide
CID 58148049
S-[1-(4-fluorophenyl)-3-oxopropan-2-yl] 9-acetyl-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carbothioate
CID 58148076
3-Benzyloxy-7-(1,1-dioxo-isothiazolidin-2-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-2-carboxylic acid 4-fluoro-benzylamide
CID 59392878
7-(dimethylamino)-N-[3-(4-fluorophenyl)-2-oxopropyl]-9-(3-methyl-2-oxoimidazolidin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 66953212
N-[3-(4-fluorophenyl)-2-oxopropyl]-9-(methylsulfonylmethylamino)-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 66953362

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (CID 58100959) is 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is O=C(CCc1ccc(F)cc1)c1nc2ccc(N3CCCS3(=O)=O)cn2c(=O)c1OCc1ccccc1.
What is the InChIKey of 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SMEQTCUDTDVNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5S/c28-21-10-7-19(8-11-21)9-13-23(32)25-26(36-18-20-5-2-1-3-6-20)27(33)30-17-22(12-14-24(30)29-25)31-15-4-16-37(31,34)35/h1-3,5-8,10-12,14,17H,4,9,13,15-16,18H2.
What are the key properties of 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 521.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 58100959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).