6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide

C24H26FN3O8S — CID 140559884

IUPAC6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide
SMILESCOc1cccc(Cn2c(C(N)=O)nc3ccc(F)c(OCC4COC(CS(C)(=O)=O)CO4)c3c2=O)c1
InChIInChI=1S/C24H26FN3O8S/c1-33-15-5-3-4-14(8-15)9-28-23(22(26)29)27-19-7-6-18(25)21(20(19)24(28)30)36-11-16-10-35-17(12-34-16)13-37(2,31)32/h3-8,16-17H,9-13H2,1-2H3,(H2,26,29)
InChIKeyDGLPCKWMDIBTEQ-UHFFFAOYSA-N
MW535.55 g/mol
LogP0.90
Rot. Bonds9

About 6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide

6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide (PubChem CID 140559884) has the molecular formula C24H26FN3O8S and a molecular weight of 535.55 g/mol. Its IUPAC name is 6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide
PubChem CID140559884
Molecular FormulaC24H26FN3O8S
Molecular Weight535.55 g/mol
Exact Mass535.14
IUPAC Name6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide
SMILESCOc1cccc(Cn2c(C(N)=O)nc3ccc(F)c(OCC4COC(CS(C)(=O)=O)CO4)c3c2=O)c1
InChIInChI=1S/C24H26FN3O8S/c1-33-15-5-3-4-14(8-15)9-28-23(22(26)29)27-19-7-6-18(25)21(20(19)24(28)30)36-11-16-10-35-17(12-34-16)13-37(2,31)32/h3-8,16-17H,9-13H2,1-2H3,(H2,26,29)
InChIKeyDGLPCKWMDIBTEQ-UHFFFAOYSA-N
XLogP0.90
TPSA149.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide?
The IUPAC name of 6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide (CID 140559884) is 6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide.
What is the SMILES notation for 6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide?
The canonical SMILES for 6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide is COc1cccc(Cn2c(C(N)=O)nc3ccc(F)c(OCC4COC(CS(C)(=O)=O)CO4)c3c2=O)c1.
What is the InChIKey of 6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide?
The InChIKey is DGLPCKWMDIBTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O8S/c1-33-15-5-3-4-14(8-15)9-28-23(22(26)29)27-19-7-6-18(25)21(20(19)24(28)30)36-11-16-10-35-17(12-34-16)13-37(2,31)32/h3-8,16-17H,9-13H2,1-2H3,(H2,26,29).
What are the key properties of 6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide?
6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 0.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(3-methoxyphenyl)methyl]-5-[[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]methoxy]-4-oxoquinazoline-2-carboxamide is sourced from PubChem (CID 140559884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).