3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one

C26H21FN2O5S — CID 1309794

IUPAC3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cc3c(cc2F)COCO3)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H21FN2O5S/c27-20-9-16-12-31-15-33-24(16)10-17(20)14-35-26-28-21-6-2-1-5-19(21)25(30)29(26)11-18-13-32-22-7-3-4-8-23(22)34-18/h1-10,18H,11-15H2/t18-/m0/s1
InChIKeyMOCFNNRNZSUEGK-SFHVURJKSA-N
MW492.53 g/mol
LogP4.53
Rot. Bonds5

About 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one

3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 1309794) has the molecular formula C26H21FN2O5S and a molecular weight of 492.53 g/mol. Its IUPAC name is 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one
PubChem CID1309794
Molecular FormulaC26H21FN2O5S
Molecular Weight492.53 g/mol
Exact Mass492.12
IUPAC Name3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cc3c(cc2F)COCO3)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H21FN2O5S/c27-20-9-16-12-31-15-33-24(16)10-17(20)14-35-26-28-21-6-2-1-5-19(21)25(30)29(26)11-18-13-32-22-7-3-4-8-23(22)34-18/h1-10,18H,11-15H2/t18-/m0/s1
InChIKeyMOCFNNRNZSUEGK-SFHVURJKSA-N
XLogP4.53
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 4163426
2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 3513362
2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 4536296
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515453
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 47004092
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 43032757
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 41361138
2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one (CID 1309794) is 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2cc3c(cc2F)COCO3)n1C[C@H]1COc2ccccc2O1.
What is the InChIKey of 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is MOCFNNRNZSUEGK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21FN2O5S/c27-20-9-16-12-31-15-33-24(16)10-17(20)14-35-26-28-21-6-2-1-5-19(21)25(30)29(26)11-18-13-32-22-7-3-4-8-23(22)34-18/h1-10,18H,11-15H2/t18-/m0/s1.
What are the key properties of 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one?
3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 492.53 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 1309794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).