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

C18H20FN3O3S — CID 155510143

IUPAC1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H20FN3O3S/c1-12-20-16-13(17(23)21-12)6-7-18(16)8-10-22(11-9-18)26(24,25)15-5-3-2-4-14(15)19/h2-5H,6-11H2,1H3,(H,20,21,23)
InChIKeyXTTWSQVOCVUTRO-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.89
Rot. Bonds2

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

1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 155510143) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
PubChem CID155510143
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H20FN3O3S/c1-12-20-16-13(17(23)21-12)6-7-18(16)8-10-22(11-9-18)26(24,25)15-5-3-2-4-14(15)19/h2-5H,6-11H2,1H3,(H,20,21,23)
InChIKeyXTTWSQVOCVUTRO-UHFFFAOYSA-N
XLogP1.89
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Rel-(6R,9S)-11-[(2-ethylphenyl)sulfonyl]-2-methyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4(3H)-one
CID 137256782
2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one
CID 135879222
5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135959595
4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136797246
4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136869383
4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136869384
13-[(4-Fluorophenyl)sulfonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.0~3,8~]trideca-3(8),4-dien-7-one
CID 137256759
Rel-(6R,9S)-11-[(2,4-difluorophenyl)sulfonyl]-2-methyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4(3H)-one
CID 137256767
1'-[(5-fluoro-2-methylphenyl)sulfonyl]-2-methyl-5,6-dihydrospiro[cyclopenta[d]pyrimidine-7,3'-piperidin]-4(3H)-one
CID 154565237
1'-[(4-fluorobenzyl)sulfonyl]-2-methyl-5,6-dihydrospiro[cyclopenta[d]pyrimidine-7,3'-piperidin]-4(3H)-one
CID 154569327
1'-[3-(2,4-difluorophenyl)propanoyl]-2-methyl-5,6-dihydrospiro[cyclopenta[d]pyrimidine-7,4'-piperidin]-4(3H)-one
CID 155495024
2-amino-1'-[(2-fluorophenyl)sulfonyl]-5,6-dihydrospiro[cyclopenta[d]pyrimidine-7,4'-piperidin]-4(3H)-one
CID 155503804

Frequently Asked Questions

What is the IUPAC name of 1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The IUPAC name of 1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 155510143) is 1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is Cc1nc2c(c(=O)[nH]1)CCC21CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The InChIKey is XTTWSQVOCVUTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-12-20-16-13(17(23)21-12)6-7-18(16)8-10-22(11-9-18)26(24,25)15-5-3-2-4-14(15)19/h2-5H,6-11H2,1H3,(H,20,21,23).
What are the key properties of 1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 377.44 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 155510143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).