(2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one

C25H24N2O3 — CID 1420155

About (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one

(2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 1420155) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one
• PubChem CID: 1420155
• Molecular Formula: C25H24N2O3
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.18
• IUPAC Name: (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one
• SMILES: CC[C@H](C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C25H24N2O3/c1-3-16(2)17-8-11-19(12-9-17)27-24(18-10-13-22-23(14-18)30-15-29-22)26-21-7-5-4-6-20(21)25(27)28/h4-14,16,24,26H,3,15H2,1-2H3/t16-,24+/m0/s1
• InChIKey: GKHUABMPSKPWAG-UPCLLVRISA-N
• XLogP: 5.70
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one (CID 1420155) is (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one is CC[C@H](C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one?

The InChIKey is GKHUABMPSKPWAG-UPCLLVRISA-N. The full InChI is InChI=1S/C25H24N2O3/c1-3-16(2)17-8-11-19(12-9-17)27-24(18-10-13-22-23(14-18)30-15-29-22)26-21-7-5-4-6-20(21)25(27)28/h4-14,16,24,26H,3,15H2,1-2H3/t16-,24+/m0/s1.

What are the key properties of (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one?

(2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 400.48 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 1420155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).