3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione

C25H27FN2O5 — CID 42801018

IUPAC3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)CC1C1(C2)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C25H27FN2O5/c1-24(2)32-22(29)25(23(30)33-24)13-17-6-9-19(31-3)12-20(17)28-11-10-27(15-21(25)28)14-16-4-7-18(26)8-5-16/h4-9,12,21H,10-11,13-15H2,1-3H3
InChIKeyUVLRZCLEIKIIFS-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.90
Rot. Bonds3

About 3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione

3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione (PubChem CID 42801018) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is 3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione.

Molecular Properties

Compound Name3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
PubChem CID42801018
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)CC1C1(C2)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C25H27FN2O5/c1-24(2)32-22(29)25(23(30)33-24)13-17-6-9-19(31-3)12-20(17)28-11-10-27(15-21(25)28)14-16-4-7-18(26)8-5-16/h4-9,12,21H,10-11,13-15H2,1-3H3
InChIKeyUVLRZCLEIKIIFS-UHFFFAOYSA-N
XLogP2.90
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione with MolForge

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Related Compounds

(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728740
(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728717
(4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728738
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119851
(4aR,5R)-N-benzyl-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897833
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125522
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125512
(4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898021
3'-benzyl-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 5303376
(4'aR,5S)-3'-benzyl-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100889878
3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone
CID 42804797
(4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
CID 95401143

Frequently Asked Questions

What is the IUPAC name of 3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione?
The IUPAC name of 3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione (CID 42801018) is 3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione.
What is the SMILES notation for 3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione?
The canonical SMILES for 3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione is COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)CC1C1(C2)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione?
The InChIKey is UVLRZCLEIKIIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-24(2)32-22(29)25(23(30)33-24)13-17-6-9-19(31-3)12-20(17)28-11-10-27(15-21(25)28)14-16-4-7-18(26)8-5-16/h4-9,12,21H,10-11,13-15H2,1-3H3.
What are the key properties of 3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione?
3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione has a molecular weight of 454.50 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione is sourced from PubChem (CID 42801018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).