[(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate

C27H24FNO4 — CID 51565896

IUPAC[(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
SMILESC[C@@H]1CC(=O)c2c(OC(=O)C3CCN(C(=O)c4cccc5ccccc45)CC3)ccc(F)c21
InChIInChI=1S/C27H24FNO4/c1-16-15-22(30)25-23(10-9-21(28)24(16)25)33-27(32)18-11-13-29(14-12-18)26(31)20-8-4-6-17-5-2-3-7-19(17)20/h2-10,16,18H,11-15H2,1H3/t16-/m1/s1
InChIKeyUSRBQMUWRBMITF-MRXNPFEDSA-N
MW445.49 g/mol
LogP5.13
Rot. Bonds3

About [(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate

[(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate (PubChem CID 51565896) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is [(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
PubChem CID51565896
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name[(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
SMILESC[C@@H]1CC(=O)c2c(OC(=O)C3CCN(C(=O)c4cccc5ccccc45)CC3)ccc(F)c21
InChIInChI=1S/C27H24FNO4/c1-16-15-22(30)25-23(10-9-21(28)24(16)25)33-27(32)18-11-13-29(14-12-18)26(31)20-8-4-6-17-5-2-3-7-19(17)20/h2-10,16,18H,11-15H2,1H3/t16-/m1/s1
InChIKeyUSRBQMUWRBMITF-MRXNPFEDSA-N
XLogP5.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
CID 55430074
[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 2-(difluoromethoxy)benzoate
CID 26722433
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 34229652
(3,5-dimethylpiperidin-1-yl)-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 51239988
N-(2-fluorophenyl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27396109
azepan-1-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 27659108
[4-(ethylaminomethyl)piperidin-1-yl]-naphthalen-1-ylmethanone
CID 119645989
N-[(4-chlorophenyl)methyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27396099
(2-methylmorpholin-4-yl)-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 47016285
[(2S)-2-methylmorpholin-4-yl]-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 42002042
N-[2-(2-fluorophenyl)ethyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27848033
N-(2-fluoro-5-methylsulfonylphenyl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 55429991

Frequently Asked Questions

What is the IUPAC name of [(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate?
The IUPAC name of [(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate (CID 51565896) is [(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for [(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate is C[C@@H]1CC(=O)c2c(OC(=O)C3CCN(C(=O)c4cccc5ccccc45)CC3)ccc(F)c21.
What is the InChIKey of [(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate?
The InChIKey is USRBQMUWRBMITF-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-16-15-22(30)25-23(10-9-21(28)24(16)25)33-27(32)18-11-13-29(14-12-18)26(31)20-8-4-6-17-5-2-3-7-19(17)20/h2-10,16,18H,11-15H2,1H3/t16-/m1/s1.
What are the key properties of [(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate?
[(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate has a molecular weight of 445.49 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl] 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 51565896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).