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

C19H22FN3O3S — CID 154569327

IUPAC1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H22FN3O3S/c1-13-21-17-16(18(24)22-13)7-9-19(17)8-2-10-23(12-19)27(25,26)11-14-3-5-15(20)6-4-14/h3-6H,2,7-12H2,1H3,(H,21,22,24)
InChIKeySSFIUGUMUPTCCG-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.03
Rot. Bonds3

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

1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 154569327) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID154569327
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H22FN3O3S/c1-13-21-17-16(18(24)22-13)7-9-19(17)8-2-10-23(12-19)27(25,26)11-14-3-5-15(20)6-4-14/h3-6H,2,7-12H2,1H3,(H,21,22,24)
InChIKeySSFIUGUMUPTCCG-UHFFFAOYSA-N
XLogP2.03
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760345
N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide
CID 163762347
2-[(2-Fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135495959
6-Ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135532624
6-Butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135575578
4-[(3S,4R)-4-(2-fluorophenyl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760349
2-[1-[2-(2-Fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796402
2-[1-[2-(4-Fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796403
2-[(2S)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850647
2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850648
2-[(2S)-1-[2-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850649
2-[(2R)-1-[2-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850650

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 154569327) is 1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is Cc1nc2c(c(=O)[nH]1)CCC21CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of 1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is SSFIUGUMUPTCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-13-21-17-16(18(24)22-13)7-9-19(17)8-2-10-23(12-19)27(25,26)11-14-3-5-15(20)6-4-14/h3-6H,2,7-12H2,1H3,(H,21,22,24).
What are the key properties of 1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 391.47 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methylsulfonyl]-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 154569327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).