[1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate

C25H34FN3O5 — CID 143520530

IUPAC[1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate
SMILESCC1CC2CC(CC(C)N2C(=O)OC2CCCN(c3ccc(N4CCCOC4=O)cc3F)C2)O1
InChIInChI=1S/C25H34FN3O5/c1-16-11-21-13-19(12-17(2)33-21)29(16)25(31)34-20-5-3-8-27(15-20)23-7-6-18(14-22(23)26)28-9-4-10-32-24(28)30/h6-7,14,16-17,19-21H,3-5,8-13,15H2,1-2H3
InChIKeySXUGXMQZYKYHGR-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.31
Rot. Bonds3

About [1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate

[1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate (PubChem CID 143520530) has the molecular formula C25H34FN3O5 and a molecular weight of 475.56 g/mol. Its IUPAC name is [1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate.

Molecular Properties

Compound Name[1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate
PubChem CID143520530
Molecular FormulaC25H34FN3O5
Molecular Weight475.56 g/mol
Exact Mass475.25
IUPAC Name[1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate
SMILESCC1CC2CC(CC(C)N2C(=O)OC2CCCN(c3ccc(N4CCCOC4=O)cc3F)C2)O1
InChIInChI=1S/C25H34FN3O5/c1-16-11-21-13-19(12-17(2)33-21)29(16)25(31)34-20-5-3-8-27(15-20)23-7-6-18(14-22(23)26)28-9-4-10-32-24(28)30/h6-7,14,16-17,19-21H,3-5,8-13,15H2,1-2H3
InChIKeySXUGXMQZYKYHGR-UHFFFAOYSA-N
XLogP4.31
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-(4-amino-2-fluorophenyl)piperidin-3-yl] 2-oxa-4-azatricyclo[3.3.1.13,7]decane-4-carboxylate
CID 24856683
[1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24856506
N-cyclohexyl-N-ethylformamide;3-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-1,3-oxazinan-2-one
CID 143229402
3-[3-fluoro-4-(3-methyl-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 140974557
[1-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24857734
3-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 142270175
[1-(4-acetamido-2-fluorophenyl)piperidin-3-yl] 4-hydroxypiperidine-1-carboxylate
CID 24857731
[1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24856925
3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 70196444
3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69022376
methyl N-[(3R,4R)-1-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-methylpyrrolidin-3-yl]carbamate
CID 173302482
methyl N-[[1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidin-4-ylidene]amino]carbamate
CID 139681959

Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate?
The IUPAC name of [1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate (CID 143520530) is [1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate.
What is the SMILES notation for [1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate?
The canonical SMILES for [1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate is CC1CC2CC(CC(C)N2C(=O)OC2CCCN(c3ccc(N4CCCOC4=O)cc3F)C2)O1.
What is the InChIKey of [1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate?
The InChIKey is SXUGXMQZYKYHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O5/c1-16-11-21-13-19(12-17(2)33-21)29(16)25(31)34-20-5-3-8-27(15-20)23-7-6-18(14-22(23)26)28-9-4-10-32-24(28)30/h6-7,14,16-17,19-21H,3-5,8-13,15H2,1-2H3.
What are the key properties of [1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate?
[1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate has a molecular weight of 475.56 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]piperidin-3-yl] 3,7-dimethyl-2-oxa-6-azabicyclo[3.3.1]nonane-6-carboxylate is sourced from PubChem (CID 143520530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).