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

C19H19ClFN3O2 — CID 155501155

IUPAC1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H19ClFN3O2/c1-11-22-16-14(17(25)23-11)4-5-19(16)6-8-24(9-7-19)18(26)13-3-2-12(21)10-15(13)20/h2-3,10H,4-9H2,1H3,(H,22,23,25)
InChIKeyBJVRJAVPDZVTCF-UHFFFAOYSA-N
MW375.83 g/mol
LogP2.99
Rot. Bonds1

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

1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 155501155) has the molecular formula C19H19ClFN3O2 and a molecular weight of 375.83 g/mol. Its IUPAC name is 1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
PubChem CID155501155
Molecular FormulaC19H19ClFN3O2
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Name1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H19ClFN3O2/c1-11-22-16-14(17(25)23-11)4-5-19(16)6-8-24(9-7-19)18(26)13-3-2-12(21)10-15(13)20/h2-3,10H,4-9H2,1H3,(H,22,23,25)
InChIKeyBJVRJAVPDZVTCF-UHFFFAOYSA-N
XLogP2.99
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155497083
2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155494990
1'-(3-chloropyridine-4-carbonyl)-2-morpholin-4-ylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155509351
2-methyl-1'-[(2R,5R)-5-phenylpyrrolidine-2-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155498502
2-methyl-1'-(2-phenylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154563676
2-(2-tert-butyl-4-oxospiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-1'-carbonyl)benzonitrile
CID 155505007
2-amino-1'-(4,6-dimethylpyrimidine-5-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155497945
1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154816196
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155509800
8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109459
2-tert-butyl-1'-(5-methyl-1,2-oxazole-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155506176

Frequently Asked Questions

What is the IUPAC name of 1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The IUPAC name of 1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 155501155) is 1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is Cc1nc2c(c(=O)[nH]1)CCC21CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The InChIKey is BJVRJAVPDZVTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2/c1-11-22-16-14(17(25)23-11)4-5-19(16)6-8-24(9-7-19)18(26)13-3-2-12(21)10-15(13)20/h2-3,10H,4-9H2,1H3,(H,22,23,25).
What are the key properties of 1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 375.83 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-chloro-4-fluorobenzoyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 155501155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).