(2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

C27H23FN2O4 — CID 1011888

About (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

(2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 1011888) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
• PubChem CID: 1011888
• Molecular Formula: C27H23FN2O4
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.16
• IUPAC Name: (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
• SMILES: COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccccc1F
• InChI: InChI=1S/C27H23FN2O4/c1-32-24-13-12-18(15-19(24)17-34-25-11-5-3-9-22(25)28)26-29-23-10-4-2-8-21(23)27(31)30(26)16-20-7-6-14-33-20/h2-15,26,29H,16-17H2,1H3/t26-/m0/s1
• InChIKey: ARTHRDWNULQLKT-SANMLTNESA-N
• XLogP: 5.77
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (CID 1011888) is (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccccc1F.

What is the InChIKey of (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?

The InChIKey is ARTHRDWNULQLKT-SANMLTNESA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-32-24-13-12-18(15-19(24)17-34-25-11-5-3-9-22(25)28)26-29-23-10-4-2-8-21(23)27(31)30(26)16-20-7-6-14-33-20/h2-15,26,29H,16-17H2,1H3/t26-/m0/s1.

What are the key properties of (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?

(2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 458.49 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 1011888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).