(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate

C25H23FN2O6 — CID 4781177

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C25H23FN2O6/c1-15(29)27-20-6-7-21-18(12-23(30)34-22(21)13-20)14-33-25(32)17-8-10-28(11-9-17)24(31)16-2-4-19(26)5-3-16/h2-7,12-13,17H,8-11,14H2,1H3,(H,27,29)
InChIKeyJVWPIJRYHZXCMZ-UHFFFAOYSA-N
MW466.47 g/mol
LogP3.49
Rot. Bonds5

About (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate

(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 4781177) has the molecular formula C25H23FN2O6 and a molecular weight of 466.47 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID4781177
Molecular FormulaC25H23FN2O6
Molecular Weight466.47 g/mol
Exact Mass466.15
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C25H23FN2O6/c1-15(29)27-20-6-7-21-18(12-23(30)34-22(21)13-20)14-33-25(32)17-8-10-28(11-9-17)24(31)16-2-4-19(26)5-3-16/h2-7,12-13,17H,8-11,14H2,1H3,(H,27,29)
InChIKeyJVWPIJRYHZXCMZ-UHFFFAOYSA-N
XLogP3.49
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 94962223
(6-ethyl-4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46820057
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55327051
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
[2-(4-acetamidophenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30322407
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98412806
(7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 42928948
1-(1,3-benzodioxole-5-carbonyl)-N-(4-methyl-2-oxochromen-7-yl)piperidine-4-carboxamide
CID 46926488
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360041
4-methylpentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91712006
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 42920985
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7739988

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 4781177) is (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate is CC(=O)Nc1ccc2c(COC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is JVWPIJRYHZXCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O6/c1-15(29)27-20-6-7-21-18(12-23(30)34-22(21)13-20)14-33-25(32)17-8-10-28(11-9-17)24(31)16-2-4-19(26)5-3-16/h2-7,12-13,17H,8-11,14H2,1H3,(H,27,29).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 466.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 4781177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).