6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide

C25H27F2N3O8S — CID 135897785

About 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide

6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135897785) has the molecular formula C25H27F2N3O8S and a molecular weight of 567.57 g/mol. Its IUPAC name is 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide
• PubChem CID: 135897785
• Molecular Formula: C25H27F2N3O8S
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.15
• IUPAC Name: 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide
• SMILES: COc1cc(CNC(=O)c2nc3ccc(F)c(OCCC4COC(CS(C)(=O)=O)CO4)c3c(=O)[nH]2)ccc1F
• InChI: InChI=1S/C25H27F2N3O8S/c1-35-20-9-14(3-4-17(20)26)10-28-25(32)23-29-19-6-5-18(27)22(21(19)24(31)30-23)36-8-7-15-11-38-16(12-37-15)13-39(2,33)34/h3-6,9,15-16H,7-8,10-13H2,1-2H3,(H,28,32)(H,29,30,31)
• InChIKey: HCXIFOSKQPZUHR-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 145.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide?

The IUPAC name of 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide (CID 135897785) is 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide.

What is the SMILES notation for 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide?

The canonical SMILES for 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide is COc1cc(CNC(=O)c2nc3ccc(F)c(OCCC4COC(CS(C)(=O)=O)CO4)c3c(=O)[nH]2)ccc1F.

What is the InChIKey of 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide?

The InChIKey is HCXIFOSKQPZUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O8S/c1-35-20-9-14(3-4-17(20)26)10-28-25(32)23-29-19-6-5-18(27)22(21(19)24(31)30-23)36-8-7-15-11-38-16(12-37-15)13-39(2,33)34/h3-6,9,15-16H,7-8,10-13H2,1-2H3,(H,28,32)(H,29,30,31).

What are the key properties of 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide?

6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 567.57 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135897785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).