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

C24H22ClFN4O5 — CID 135897768

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

N-[(3-chlorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135897768) has the molecular formula C24H22ClFN4O5 and a molecular weight of 500.91 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide
• PubChem CID: 135897768
• Molecular Formula: C24H22ClFN4O5
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.13
• IUPAC Name: N-[(3-chlorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide
• SMILES: N#CCC1COC(CCOc2c(F)ccc3nc(C(=O)NCc4cccc(Cl)c4)[nH]c(=O)c23)CO1
• InChI: InChI=1S/C24H22ClFN4O5/c25-15-3-1-2-14(10-15)11-28-24(32)22-29-19-5-4-18(26)21(20(19)23(31)30-22)33-9-7-17-13-34-16(6-8-27)12-35-17/h1-5,10,16-17H,6-7,9,11-13H2,(H,28,32)(H,29,30,31)
• InChIKey: JPGSKQNQZDPYSB-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 126.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3-chlorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide (CID 135897768) is N-[(3-chlorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide.

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

The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide is N#CCC1COC(CCOc2c(F)ccc3nc(C(=O)NCc4cccc(Cl)c4)[nH]c(=O)c23)CO1.

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

The InChIKey is JPGSKQNQZDPYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O5/c25-15-3-1-2-14(10-15)11-28-24(32)22-29-19-5-4-18(26)21(20(19)23(31)30-22)33-9-7-17-13-34-16(6-8-27)12-35-17/h1-5,10,16-17H,6-7,9,11-13H2,(H,28,32)(H,29,30,31).

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

N-[(3-chlorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 500.91 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135897768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).