[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate

C25H30FN3O6 — CID 68524753

IUPAC[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(N3CC(=O)Nc4cc(OC(=O)O)ccc43)CC2)cc(OCC)c1F
InChIInChI=1S/C25H30FN3O6/c1-3-33-21-11-16(12-22(24(21)26)34-4-2)14-28-9-7-17(8-10-28)29-15-23(30)27-19-13-18(35-25(31)32)5-6-20(19)29/h5-6,11-13,17H,3-4,7-10,14-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyDRSLSCBHUJOSQW-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.10
Rot. Bonds8

About [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate

[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate (PubChem CID 68524753) has the molecular formula C25H30FN3O6 and a molecular weight of 487.53 g/mol. Its IUPAC name is [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
PubChem CID68524753
Molecular FormulaC25H30FN3O6
Molecular Weight487.53 g/mol
Exact Mass487.21
IUPAC Name[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(N3CC(=O)Nc4cc(OC(=O)O)ccc43)CC2)cc(OCC)c1F
InChIInChI=1S/C25H30FN3O6/c1-3-33-21-11-16(12-22(24(21)26)34-4-2)14-28-9-7-17(8-10-28)29-15-23(30)27-19-13-18(35-25(31)32)5-6-20(19)29/h5-6,11-13,17H,3-4,7-10,14-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyDRSLSCBHUJOSQW-UHFFFAOYSA-N
XLogP4.10
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
CID 68525548
[3-(1-benzylpiperidin-4-yl)-2-oxo-1,4-dihydroquinazolin-7-yl] methyl carbonate
CID 23065469
[1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68523841
8-[(3,5-diethoxy-4-fluorophenyl)methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 25118090
[1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68525840
[2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate
CID 87201767
6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxamide
CID 24855392
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-methylsulfonylpyridin-2-amine
CID 67400612
methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67401247
2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one
CID 25072210
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine
CID 25133349
4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4571092

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate?
The IUPAC name of [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate (CID 68524753) is [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate.
What is the SMILES notation for [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate?
The canonical SMILES for [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate is CCOc1cc(CN2CCC(N3CC(=O)Nc4cc(OC(=O)O)ccc43)CC2)cc(OCC)c1F.
What is the InChIKey of [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate?
The InChIKey is DRSLSCBHUJOSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O6/c1-3-33-21-11-16(12-22(24(21)26)34-4-2)14-28-9-7-17(8-10-28)29-15-23(30)27-19-13-18(35-25(31)32)5-6-20(19)29/h5-6,11-13,17H,3-4,7-10,14-15H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate?
[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate has a molecular weight of 487.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate is sourced from PubChem (CID 68524753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).