1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

C21H23F2N3O2 — CID 155495024

IUPAC1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H23F2N3O2/c1-13-24-19-16(20(28)25-13)6-7-21(19)8-10-26(11-9-21)18(27)5-3-14-2-4-15(22)12-17(14)23/h2,4,12H,3,5-11H2,1H3,(H,24,25,28)
InChIKeyJQDGUXXTFVJYRB-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.80
Rot. Bonds3

About 1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 155495024) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
PubChem CID155495024
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H23F2N3O2/c1-13-24-19-16(20(28)25-13)6-7-21(19)8-10-26(11-9-21)18(27)5-3-14-2-4-15(22)12-17(14)23/h2,4,12H,3,5-11H2,1H3,(H,24,25,28)
InChIKeyJQDGUXXTFVJYRB-UHFFFAOYSA-N
XLogP2.80
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135960846
6-methyl-2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)propyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135960847
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136253658
2-[1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136253662
5-[1-(2,2-dimethylpropanoyl)-4-methylpiperidin-4-yl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137638273
3-(4-fluorophenyl)-2-methyl-5-(4-methyl-1-propanoylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137642592
3-[2-[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
CID 53807067
6,6-dimethyl-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,7,8-tetrahydroquinazolin-4-one
CID 136034789
2-[3-(4-Phenyl-3,6-dihydro-1(2H)-pyridyl)propyl]-5,6,7,8-tetrahydro-4(3H)-quinazolinone
CID 135443306
6-[1-(3-Fluorophenyl)cyclopentanecarbonyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137095094
2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide
CID 136100664
5-[2-(3,5-Difluorophenyl)acetyl]-14-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 4093692

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The IUPAC name of 1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 155495024) is 1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The canonical SMILES for 1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is Cc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)CCc2ccc(F)cc2F)CC1.
What is the InChIKey of 1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The InChIKey is JQDGUXXTFVJYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-13-24-19-16(20(28)25-13)6-7-21(19)8-10-26(11-9-21)18(27)5-3-14-2-4-15(22)12-17(14)23/h2,4,12H,3,5-11H2,1H3,(H,24,25,28).
What are the key properties of 1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 387.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(2,4-difluorophenyl)propanoyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 155495024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).