(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate

C23H22FN3O4 — CID 51482978

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate
SMILESCc1ccc2nc(COC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)cc(=O)n2c1
InChIInChI=1S/C23H22FN3O4/c1-15-4-9-20-25-19(11-21(28)27(20)12-15)14-31-23(30)17-3-2-10-26(13-17)22(29)16-5-7-18(24)8-6-16/h4-9,11-12,17H,2-3,10,13-14H2,1H3/t17-/m0/s1
InChIKeyRYIWMXUTQSQEDP-KRWDZBQOSA-N
MW423.44 g/mol
LogP2.74
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate (PubChem CID 51482978) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate
PubChem CID51482978
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate
SMILESCc1ccc2nc(COC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)cc(=O)n2c1
InChIInChI=1S/C23H22FN3O4/c1-15-4-9-20-25-19(11-21(28)27(20)12-15)14-31-23(30)17-3-2-10-26(13-17)22(29)16-5-7-18(24)8-6-16/h4-9,11-12,17H,2-3,10,13-14H2,1H3/t17-/m0/s1
InChIKeyRYIWMXUTQSQEDP-KRWDZBQOSA-N
XLogP2.74
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate with MolForge

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate
CID 166192420
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 46660704
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclobutanecarboxylate
CID 7542435
1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569458
(5-phenyl-1,2-oxazol-3-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 55459448
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601907
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55373239
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,4-difluorobenzoate
CID 7542386
N-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]cyclohexanecarboxamide
CID 46356506
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-3-cyclopropylbutanoate
CID 95234068
ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate (CID 51482978) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate is Cc1ccc2nc(COC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The InChIKey is RYIWMXUTQSQEDP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-15-4-9-20-25-19(11-21(28)27(20)12-15)14-31-23(30)17-3-2-10-26(13-17)22(29)16-5-7-18(24)8-6-16/h4-9,11-12,17H,2-3,10,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 51482978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).