(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one

C20H17N3O3 — CID 40790640

About (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one

(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 40790640) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one
• PubChem CID: 40790640
• Molecular Formula: C20H17N3O3
• Molecular Weight: 347.37 g/mol
• Exact Mass: 347.13
• IUPAC Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one
• SMILES: O=C1c2ccccc2N[C@H](c2ccc[nH]2)N1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H17N3O3/c24-20-14-4-1-2-5-15(14)22-19(16-6-3-9-21-16)23(20)13-7-8-17-18(12-13)26-11-10-25-17/h1-9,12,19,21-22H,10-11H2/t19-/m0/s1
• InChIKey: OIOBAFHZTWXCLD-IBGZPJMESA-N
• XLogP: 3.56
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.37
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one (CID 40790640) is (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2ccc[nH]2)N1c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one?

The InChIKey is OIOBAFHZTWXCLD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17N3O3/c24-20-14-4-1-2-5-15(14)22-19(16-6-3-9-21-16)23(20)13-7-8-17-18(12-13)26-11-10-25-17/h1-9,12,19,21-22H,10-11H2/t19-/m0/s1.

What are the key properties of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one?

(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 347.37 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 40790640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).