5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione

C25H24FIN6O6 — CID 72709010

IUPAC5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione
SMILESCC1(C)OC2C(CI)OC(n3cc(F)c(=O)n(Cc4cn(Cc5cc(=O)[nH]c6ccccc56)nn4)c3=O)C2O1
InChIInChI=1S/C25H24FIN6O6/c1-25(2)38-20-18(8-27)37-23(21(20)39-25)33-12-16(26)22(35)32(24(33)36)11-14-10-31(30-29-14)9-13-7-19(34)28-17-6-4-3-5-15(13)17/h3-7,10,12,18,20-21,23H,8-9,11H2,1-2H3,(H,28,34)
InChIKeyPOZBXINIKJISDE-UHFFFAOYSA-N
MW650.41 g/mol
LogP1.53
Rot. Bonds6

About 5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione

5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione (PubChem CID 72709010) has the molecular formula C25H24FIN6O6 and a molecular weight of 650.41 g/mol. Its IUPAC name is 5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione
PubChem CID72709010
Molecular FormulaC25H24FIN6O6
Molecular Weight650.41 g/mol
Exact Mass650.08
IUPAC Name5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione
SMILESCC1(C)OC2C(CI)OC(n3cc(F)c(=O)n(Cc4cn(Cc5cc(=O)[nH]c6ccccc56)nn4)c3=O)C2O1
InChIInChI=1S/C25H24FIN6O6/c1-25(2)38-20-18(8-27)37-23(21(20)39-25)33-12-16(26)22(35)32(24(33)36)11-14-10-31(30-29-14)9-13-7-19(34)28-17-6-4-3-5-15(13)17/h3-7,10,12,18,20-21,23H,8-9,11H2,1-2H3,(H,28,34)
InChIKeyPOZBXINIKJISDE-UHFFFAOYSA-N
XLogP1.53
TPSA135.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione (CID 72709010) is 5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione is CC1(C)OC2C(CI)OC(n3cc(F)c(=O)n(Cc4cn(Cc5cc(=O)[nH]c6ccccc56)nn4)c3=O)C2O1.
What is the InChIKey of 5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is POZBXINIKJISDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FIN6O6/c1-25(2)38-20-18(8-27)37-23(21(20)39-25)33-12-16(26)22(35)32(24(33)36)11-14-10-31(30-29-14)9-13-7-19(34)28-17-6-4-3-5-15(13)17/h3-7,10,12,18,20-21,23H,8-9,11H2,1-2H3,(H,28,34).
What are the key properties of 5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 650.41 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[1-[(2-oxo-1H-quinolin-4-yl)methyl]triazol-4-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 72709010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).